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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-31 15:20:25 UTC

Update Date

2021-09-26 22:48:58 UTC

HMDB ID

HMDB0242472

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone

Description

(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group. Based on a literature review very few articles have been published on (2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2-iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1h-indol-3-yl)methanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone 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


  Mrv1652308312117302D          

 29 32  0  0  0  0            999 V2000
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    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
    1.1387   -1.3654    0.0000 N   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 C   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
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0470    2.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    3.2795    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.4721    0.0000 I   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
  3  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END

HMDB0242472
     RDKit          3D
(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)metha...
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.3053   -1.4984   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.5633   -0.6050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    0.6421   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095    1.4330    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    1.4718    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    1.1198    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.3286    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -0.6973   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.4842   -0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    0.6257   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.4170    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    1.4287    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    2.5603    0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    1.2478   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    1.4357    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2796    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.4789    1.3013 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.8154    1.8051    2.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    1.3304    0.9817 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3057    0.9163   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.7229   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    0.8877   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.5736   -2.8891 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8806    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -1.6213    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -2.9286    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -3.5046    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -2.7359    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -1.4199    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -2.5095   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471   -1.5612   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -1.1729   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    1.2920   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853    0.3594   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949    2.4636   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    0.8979    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    2.4502    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    0.6498    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.2532    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    1.7780   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -0.9309    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -1.7501   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.0067   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    1.5347   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    1.7234    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    0.7957   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    0.4376   -2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.1705    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -3.5458    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -4.5278    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -3.1740    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  7  2  1  0
 29  9  1  0
 22 14  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 15 45  1  0
 20 46  1  0
 21 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  CHG  2  17   1  19  -1
M  END


  Mrv1652308312117302D          

 29 32  0  0  0  0            999 V2000
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    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
    1.1387   -1.3654    0.0000 N   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 C   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
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0470    2.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    3.2795    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.4721    0.0000 I   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
  3  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
HMDB0242472

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCCCC1CN1C=C(C(=O)C2=C(I)C=CC(=C2)[N+]([O-])=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3

> <INCHI_KEY>
ZUHIXXCLLBMBDW-UHFFFAOYSA-N

> <FORMULA>
C22H22IN3O3

> <MOLECULAR_WEIGHT>
503.34

> <EXACT_MASS>
503.07059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
46.55386547726738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-iodo-5-nitrobenzoyl)-1-[(1-methylpiperidin-2-yl)methyl]-1H-indole

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.5527433036666665

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.63897806702872

> <JCHEM_POLAR_SURFACE_AREA>
68.38

> <JCHEM_REFRACTIVITY>
122.131

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-iodo-5-nitrobenzoyl)-1-[(1-methylpiperidin-2-yl)methyl]indole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242472
     RDKit          3D
(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)metha...
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.3053   -1.4984   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.5633   -0.6050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    0.6421   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095    1.4330    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    1.4718    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    1.1198    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.3286    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -0.6973   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.4842   -0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    0.6257   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.4170    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    1.4287    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    2.5603    0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    1.2478   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    1.4357    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2796    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.4789    1.3013 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.8154    1.8051    2.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    1.3304    0.9817 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3057    0.9163   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.7229   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    0.8877   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.5736   -2.8891 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8806    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -1.6213    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -2.9286    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -3.5046    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -2.7359    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -1.4199    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -2.5095   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471   -1.5612   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -1.1729   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    1.2920   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853    0.3594   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949    2.4636   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    0.8979    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    2.4502    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    0.6498    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.2532    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    1.7780   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -0.9309    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -1.7501   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.0067   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    1.5347   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    1.7234    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    0.7957   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    0.4376   -2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.1705    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -3.5458    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -4.5278    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -3.1740    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  7  2  1  0
 29  9  1  0
 22 14  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 15 45  1  0
 20 46  1  0
 21 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  CHG  2  17   1  19  -1
M  END

HEADER    PROTEIN                                 31-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-AUG-21         0                                  
HETATM    1  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.204  -6.622   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.235  -7.767   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.741  -7.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.217  -5.982   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.187  -4.838   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.680   2.552   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.887   0.583   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.393   0.904   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.869   2.368   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.839   3.513   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.315   4.977   0.000  0.00  0.00           N+1
HETATM   27  O   UNK     0      -3.821   5.297   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.284   6.122   0.000  0.00  0.00           O-1
HETATM   29  I   UNK     0      -0.411  -0.881   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12    9                                                  
CONECT   18   11   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   21                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0242472
HETATM    1  C1  UNL     1      -4.305  -1.498  -1.694  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.356  -0.563  -0.605  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.007   0.642  -1.031  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.409   1.433   0.197  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.248   1.472   1.153  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.974   1.120   0.414  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.064  -0.329   0.010  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.010  -0.697  -1.012  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.674  -0.484  -0.457  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.085   0.626  -0.502  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.282   0.417   0.141  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.326   1.429   0.268  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.041   2.560   0.791  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.687   1.248  -0.162  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.717   1.436   0.719  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.049   1.280   0.373  1.00  0.00           C  
HETATM   17  N3  UNL     1       7.103   1.479   1.301  1.00  0.00           N1+
HETATM   18  O2  UNL     1       6.815   1.805   2.465  1.00  0.00           O  
HETATM   19  O3  UNL     1       8.426   1.330   0.982  1.00  0.00           O1-
HETATM   20  C14 UNL     1       6.306   0.916  -0.934  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.275   0.723  -1.835  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.955   0.888  -1.455  1.00  0.00           C  
HETATM   23  I1  UNL     1       2.450   0.574  -2.889  1.00  0.00           I  
HETATM   24  C17 UNL     1       1.246  -0.881   0.597  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.154  -1.621   1.296  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.851  -2.929   1.629  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.648  -3.505   1.269  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.246  -2.736   0.565  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.023  -1.420   0.213  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.056  -2.510  -1.344  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.347  -1.561  -2.103  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.676  -1.173  -2.541  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.380   1.292  -1.666  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.885   0.359  -1.642  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.695   2.464  -0.145  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.277   0.898   0.644  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.170   2.450   1.681  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.417   0.650   1.908  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.144   1.253   1.160  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.809   1.778  -0.459  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.006  -0.931   0.928  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.164  -1.750  -1.301  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.143  -0.007  -1.871  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.252   1.535  -0.992  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.537   1.723   1.758  1.00  0.00           H  
HETATM   46  H17 UNL     1       7.348   0.796  -1.200  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.536   0.438  -2.851  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.086  -1.171   1.574  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.566  -3.546   2.193  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.416  -4.528   1.532  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.212  -3.174   0.268  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    7
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41
CONECT    8    9   42   43
CONECT    9   10   29
CONECT   10   11   11   44
CONECT   11   12   24
CONECT   12   13   13   14
CONECT   14   15   15   22
CONECT   15   16   45
CONECT   16   17   20   20
CONECT   17   18   18   19
CONECT   20   21   46
CONECT   21   22   22   47
CONECT   22   23
CONECT   24   25   25   29
CONECT   25   26   48
CONECT   26   27   27   49
CONECT   27   28   50
CONECT   28   29   29   51
END

HMDB0242472
     RDKit          3D
(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)metha...
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.3053   -1.4984   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.5633   -0.6050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    0.6421   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095    1.4330    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    1.4718    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    1.1198    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.3286    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -0.6973   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.4842   -0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    0.6257   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.4170    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    1.4287    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    2.5603    0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    1.2478   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    1.4357    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2796    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.4789    1.3013 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.8154    1.8051    2.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    1.3304    0.9817 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3057    0.9163   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.7229   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    0.8877   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.5736   -2.8891 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8806    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -1.6213    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -2.9286    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -3.5046    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -2.7359    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -1.4199    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -2.5095   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471   -1.5612   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -1.1729   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    1.2920   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853    0.3594   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949    2.4636   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    0.8979    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    2.4502    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    0.6498    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.2532    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    1.7780   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -0.9309    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -1.7501   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.0067   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    1.5347   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    1.7234    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    0.7957   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    0.4376   -2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.1705    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -3.5458    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -4.5278    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -3.1740    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  7  2  1  0
 29  9  1  0
 22 14  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 15 45  1  0
 20 46  1  0
 21 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  CHG  2  17   1  19  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂IN₃O₃

Average Molecular Weight

503.34

Monoisotopic Molecular Weight

503.07059

IUPAC Name

3-(2-iodo-5-nitrobenzoyl)-1-[(1-methylpiperidin-2-yl)methyl]-1H-indole

Traditional Name

3-(2-iodo-5-nitrobenzoyl)-1-[(1-methylpiperidin-2-yl)methyl]indole

CAS Registry Number

Not Available

SMILES

CN1CCCCC1CN1C=C(C(=O)C2=C(I)C=CC(=C2)[N+]([O-])=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3

InChI Key

ZUHIXXCLLBMBDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
Aryl-phenylketone
Indolecarboxylic acid derivative
N-alkylindole
Indole
Nitrobenzene
Benzoyl
Nitroaromatic compound
Aryl ketone
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Piperidine
Substituted pyrrole
Benzenoid
Vinylogous amide
Vinylogous halide
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Organic nitro compound
C-nitro compound
Ketone
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Azacycle
Organic nitrogen compound
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Amine
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	4.71	ALOGPS
logP	5.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.13 m³·mol⁻¹	ChemAxon
Polarizability	46.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	236.487	30932474
DeepCCS	[M+Na]+	212.654	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone	CN1CCCCC1CN1C=C(C(=O)C2=C(I)C=CC(=C2)[N+]([O-])=O)C2=CC=CC=C12	4447.1	Standard polar	33892256
(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone	CN1CCCCC1CN1C=C(C(=O)C2=C(I)C=CC(=C2)[N+]([O-])=O)C2=CC=CC=C12	3380.7	Standard non polar	33892256
(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone	CN1CCCCC1CN1C=C(C(=O)C2=C(I)C=CC(=C2)[N+]([O-])=O)C2=CC=CC=C12	3983.9	Semi standard non polar	33892256

Spectra

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

8317404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10141893

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 (2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone (HMDB0242472)

MOL for HMDB0242472 ((2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone)

3D MOL for HMDB0242472 ((2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone)

3D SDF for HMDB0242472 ((2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone)

3D-SDF for HMDB0242472 ((2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone)

PDB for HMDB0242472 ((2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone)

3D PDB for HMDB0242472 ((2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone)

SMILES for HMDB0242472 ((2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone)

INCHI for HMDB0242472 ((2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone)

Structure for HMDB0242472 ((2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone)

3D Structure for HMDB0242472 ((2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized