Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:02:57 UTC

Update Date

2021-09-26 23:05:48 UTC

HMDB ID

HMDB0252906

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

Description

go 6983 belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review a significant number of articles have been published on go 6983. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[1-[3-(dimethylamino)propyl]-5-methoxy-1h-indol-3-yl]-4-(1h-indol-3-yl)-1h-pyrrole-2,5-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112113032D          

 33 37  0  0  0  0            999 V2000
   -5.1378   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -0.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -1.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 25 33  1  0  0  0  0
M  END

HMDB0252906
     RDKit          3D
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-...
 59 63  0  0  0  0  0  0  0  0999 V2000
    0.1354    6.8857    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    5.6768    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    4.4915    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    4.3920   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    3.1686   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    2.0101   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    2.1199    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    3.3364    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.8288    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    0.5177    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -0.2711    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -0.9233    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -0.3155   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -1.1556   -1.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -2.3184   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -3.5119   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -4.5539   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -4.4821    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -3.2667    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -2.1965    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -0.3250    2.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -0.9544    3.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    0.4705    3.7788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    1.0151    3.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    1.7702    3.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.0151    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.6971   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    0.2572   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    0.0848   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -0.9203   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -2.2494   -0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -3.0727    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -2.8334   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    6.9137    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    7.1447   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    7.6779    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    5.3006   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    3.0697   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    3.3610    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.7044   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.9552   -2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -3.5943   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358   -5.4894   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -5.2877    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -3.1625    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.6510    4.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -1.1026    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.9083   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -0.7352   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    1.0135   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851   -0.2733   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -1.0226    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.6413    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -3.4470    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.4641    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -3.9454    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -2.9385   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -2.1801   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259   -3.8633   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
  9 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  8  3  1  0
 24 10  1  0
 27  6  1  0
 20 12  1  0
 20 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
M  END


  Mrv1652309112113032D          

 33 37  0  0  0  0            999 V2000
   -5.1378   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -0.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -1.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252906

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N(CCCN(C)C)C=C2C1=C(C(=O)NC1=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N4O3/c1-29(2)11-6-12-30-15-20(18-13-16(33-3)9-10-22(18)30)24-23(25(31)28-26(24)32)19-14-27-21-8-5-4-7-17(19)21/h4-5,7-10,13-15,27H,6,11-12H2,1-3H3,(H,28,31,32)

> <INCHI_KEY>
LLJJDLHGZUOMQP-UHFFFAOYSA-N

> <FORMULA>
C26H26N4O3

> <MOLECULAR_WEIGHT>
442.519

> <EXACT_MASS>
442.200490713

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.246951304869086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{1-[3-(dimethylamino)propyl]-5-methoxy-1H-indol-3-yl}-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
2.420821044231834

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.044866738675026

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.989257443990669

> <JCHEM_PKA_STRONGEST_BASIC>
9.385817815306758

> <JCHEM_POLAR_SURFACE_AREA>
79.36

> <JCHEM_REFRACTIVITY>
128.673

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252906
     RDKit          3D
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-...
 59 63  0  0  0  0  0  0  0  0999 V2000
    0.1354    6.8857    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    5.6768    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    4.4915    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    4.3920   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    3.1686   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    2.0101   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    2.1199    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    3.3364    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.8288    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    0.5177    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -0.2711    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -0.9233    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -0.3155   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -1.1556   -1.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -2.3184   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -3.5119   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -4.5539   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -4.4821    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -3.2667    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -2.1965    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -0.3250    2.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -0.9544    3.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    0.4705    3.7788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    1.0151    3.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    1.7702    3.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.0151    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.6971   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    0.2572   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    0.0848   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -0.9203   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -2.2494   -0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -3.0727    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -2.8334   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    6.9137    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    7.1447   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    7.6779    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    5.3006   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    3.0697   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    3.3610    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.7044   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.9552   -2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -3.5943   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358   -5.4894   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -5.2877    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -3.1625    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.6510    4.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -1.1026    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.9083   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -0.7352   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    1.0135   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851   -0.2733   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -1.0226    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.6413    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -3.4470    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.4641    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -3.9454    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -2.9385   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -2.1801   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259   -3.8633   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
  9 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  8  3  1  0
 24 10  1  0
 27  6  1  0
 20 12  1  0
 20 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.591  -0.147   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -8.051  -0.147   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -7.281   1.187   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.281  -1.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.741  -1.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.971  -2.814   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.431  -2.814   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.525  -4.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.061  -3.584   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.061  -2.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.525  -1.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.846  -0.062   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.701   0.969   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.237   0.493   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.084  -1.014   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.908   1.523   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.588   3.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.185  -4.489   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.650  -6.505   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.061  -6.934   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18    9   19   23                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   19   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   25                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0252906
HETATM    1  C1  UNL     1       0.135   6.886   0.422  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.387   5.677   0.909  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.107   4.492   0.399  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.087   4.392  -0.562  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.539   3.169  -1.031  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.965   2.010  -0.498  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.017   2.120   0.465  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.455   3.336   0.922  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.411   0.829   0.806  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.411   0.518   1.816  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.455  -0.271   1.558  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.762  -0.923   0.288  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.663  -0.315  -0.974  1.00  0.00           C  
HETATM   14  N1  UNL     1      -3.002  -1.156  -1.931  1.00  0.00           N  
HETATM   15  C13 UNL     1      -3.326  -2.318  -1.351  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.744  -3.512  -1.886  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.009  -4.554  -1.032  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.881  -4.482   0.325  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.456  -3.267   0.864  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.183  -2.197   0.033  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.223  -0.325   2.816  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.292  -0.954   3.026  1.00  0.00           O  
HETATM   23  N2  UNL     1      -2.551   0.471   3.779  1.00  0.00           N  
HETATM   24  C20 UNL     1      -1.398   1.015   3.170  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.579   1.770   3.758  1.00  0.00           O  
HETATM   26  C21 UNL     1       0.352  -0.015   0.030  1.00  0.00           C  
HETATM   27  N3  UNL     1       1.180   0.697  -0.753  1.00  0.00           N  
HETATM   28  C22 UNL     1       2.162   0.257  -1.730  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.533   0.085  -1.147  1.00  0.00           C  
HETATM   30  C24 UNL     1       3.567  -0.920  -0.041  1.00  0.00           C  
HETATM   31  N4  UNL     1       3.158  -2.249  -0.442  1.00  0.00           N  
HETATM   32  C25 UNL     1       3.248  -3.073   0.770  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.014  -2.833  -1.445  1.00  0.00           C  
HETATM   34  H1  UNL     1       1.220   6.914   0.316  1.00  0.00           H  
HETATM   35  H2  UNL     1      -0.321   7.145  -0.559  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.140   7.678   1.175  1.00  0.00           H  
HETATM   37  H4  UNL     1       1.527   5.301  -0.972  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.308   3.070  -1.782  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.229   3.361   1.669  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.345   0.704  -1.090  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.013  -0.955  -2.960  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.854  -3.594  -2.964  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.336  -5.489  -1.465  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.084  -5.288   1.001  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.330  -3.163   1.928  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.824   0.651   4.786  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.311  -1.103   0.032  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.191   0.908  -2.624  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.830  -0.735  -2.095  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.992   1.013  -0.774  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.185  -0.273  -1.968  1.00  0.00           H  
HETATM   52  H19 UNL     1       4.611  -1.023   0.367  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.933  -0.641   0.823  1.00  0.00           H  
HETATM   54  H21 UNL     1       4.286  -3.447   0.899  1.00  0.00           H  
HETATM   55  H22 UNL     1       2.997  -2.464   1.671  1.00  0.00           H  
HETATM   56  H23 UNL     1       2.578  -3.945   0.675  1.00  0.00           H  
HETATM   57  H24 UNL     1       3.442  -2.938  -2.401  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.896  -2.180  -1.611  1.00  0.00           H  
HETATM   59  H26 UNL     1       4.326  -3.863  -1.152  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    8   39
CONECT    9   10   26   26
CONECT   10   11   11   24
CONECT   11   12   21
CONECT   12   13   13   20
CONECT   13   14   40
CONECT   14   15   41
CONECT   15   16   16   20
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   21   22   22   23
CONECT   23   24   46
CONECT   24   25   25
CONECT   26   27   47
CONECT   27   28
CONECT   28   29   48   49
CONECT   29   30   50   51
CONECT   30   31   52   53
CONECT   31   32   33
CONECT   32   54   55   56
CONECT   33   57   58   59
END

HMDB0252906
     RDKit          3D
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-...
 59 63  0  0  0  0  0  0  0  0999 V2000
    0.1354    6.8857    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    5.6768    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    4.4915    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    4.3920   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    3.1686   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    2.0101   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    2.1199    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    3.3364    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.8288    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    0.5177    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -0.2711    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -0.9233    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -0.3155   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -1.1556   -1.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -2.3184   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -3.5119   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -4.5539   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -4.4821    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -3.2667    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -2.1965    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -0.3250    2.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -0.9544    3.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    0.4705    3.7788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    1.0151    3.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    1.7702    3.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.0151    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.6971   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    0.2572   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    0.0848   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -0.9203   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -2.2494   -0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -3.0727    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -2.8334   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    6.9137    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    7.1447   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    7.6779    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    5.3006   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    3.0697   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    3.3610    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.7044   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.9552   -2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -3.5943   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358   -5.4894   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -5.2877    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -3.1625    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.6510    4.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -1.1026    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.9083   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -0.7352   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    1.0135   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851   -0.2733   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -1.0226    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.6413    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -3.4470    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.4641    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -3.9454    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -2.9385   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -2.1801   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259   -3.8633   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
  9 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  8  3  1  0
 24 10  1  0
 27  6  1  0
 20 12  1  0
 20 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1-(3-Dimethylaminopropyl)-5-methoxyindol-3-yl)-3-(1H-indol-3-yl)maleimide	MeSH

Chemical Formula

C₂₆H₂₆N₄O₃

Average Molecular Weight

442.519

Monoisotopic Molecular Weight

442.200490713

IUPAC Name

3-{1-[3-(dimethylamino)propyl]-5-methoxy-1H-indol-3-yl}-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Traditional Name

3-{1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)N(CCCN(C)C)C=C2C1=C(C(=O)NC1=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C26H26N4O3/c1-29(2)11-6-12-30-15-20(18-13-16(33-3)9-10-22(18)30)24-23(25(31)28-26(24)32)19-14-27-21-8-5-4-7-17(19)21/h4-5,7-10,13-15,27H,6,11-12H2,1-3H3,(H,28,31,32)

InChI Key

LLJJDLHGZUOMQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Indole
Anisole
Alkyl aryl ether
Maleimide
Substituted pyrrole
Benzenoid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Pyrrole
Pyrroline
Heteroaromatic compound
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Ether
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.14	ALOGPS
logP	2.42	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.99	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.67 m³·mol⁻¹	ChemAxon
Polarizability	49.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	237.398	30932474
DeepCCS	[M+Na]+	212.965	30932474
AllCCS	[M+H]+	208.1	32859911
AllCCS	[M+H-H2O]+	205.6	32859911
AllCCS	[M+NH4]+	210.3	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	210.7	32859911
AllCCS	[M+Na-2H]-	211.2	32859911
AllCCS	[M+HCOO]-	212.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione	COC1=CC2=C(C=C1)N(CCCN(C)C)C=C2C1=C(C(=O)NC1=O)C1=CNC2=CC=CC=C12	5375.2	Standard polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione	COC1=CC2=C(C=C1)N(CCCN(C)C)C=C2C1=C(C(=O)NC1=O)C1=CNC2=CC=CC=C12	3781.7	Standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione	COC1=CC2=C(C=C1)N(CCCN(C)C)C=C2C1=C(C(=O)NC1=O)C1=CNC2=CC=CC=C12	4373.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=C[NH]C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C1=O)=CN2CCCN(C)C	3957.2	Semi standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=C[NH]C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C1=O)=CN2CCCN(C)C	3725.7	Standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=C[NH]C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C1=O)=CN2CCCN(C)C	4956.1	Standard polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TMS,isomer #2	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)NC1=O)=CN2CCCN(C)C	4181.2	Semi standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TMS,isomer #2	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)NC1=O)=CN2CCCN(C)C	3962.1	Standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TMS,isomer #2	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)NC1=O)=CN2CCCN(C)C	5176.5	Standard polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,2TMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C1=O)=CN2CCCN(C)C	3887.9	Semi standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,2TMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C1=O)=CN2CCCN(C)C	3678.9	Standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,2TMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C1=O)=CN2CCCN(C)C	4644.1	Standard polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=C[NH]C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)=CN2CCCN(C)C	4147.3	Semi standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=C[NH]C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)=CN2CCCN(C)C	3914.7	Standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=C[NH]C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)=CN2CCCN(C)C	4926.7	Standard polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TBDMS,isomer #2	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC1=O)=CN2CCCN(C)C	4363.1	Semi standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TBDMS,isomer #2	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC1=O)=CN2CCCN(C)C	4129.9	Standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,1TBDMS,isomer #2	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC1=O)=CN2CCCN(C)C	5170.7	Standard polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,2TBDMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)=CN2CCCN(C)C	4216.1	Semi standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,2TBDMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)=CN2CCCN(C)C	3990.7	Standard non polar	33892256
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione,2TBDMS,isomer #1	COC1=CC=C2C(=C1)C(C1=C(C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)=CN2CCCN(C)C	4681.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9005500000-e3d7dd07826ce11d1a6d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione 10V, Positive-QTOF	splash10-0006-0000900000-e704e81954f5e43eb652	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione 20V, Positive-QTOF	splash10-0006-2004900000-8ddaa274748c0c6a04b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione 40V, Positive-QTOF	splash10-0a4i-9007100000-9edb0f4763a80a9e9a50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione 10V, Negative-QTOF	splash10-0006-0003900000-fa28ae69e27c51ac395b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione 20V, Negative-QTOF	splash10-0006-0004900000-5180a27f15917ac9b08d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione 40V, Negative-QTOF	splash10-0006-0009000000-f1adbb18e6cef63af71c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3499

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione (HMDB0252906)

MOL for HMDB0252906 (3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione)

3D MOL for HMDB0252906 (3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione)

3D SDF for HMDB0252906 (3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione)

3D-SDF for HMDB0252906 (3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione)

PDB for HMDB0252906 (3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione)

3D PDB for HMDB0252906 (3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione)

SMILES for HMDB0252906 (3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione)

INCHI for HMDB0252906 (3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione)

Structure for HMDB0252906 (3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione)

3D Structure for HMDB0252906 (3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra