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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:49:04 UTC

Update Date

2021-09-26 23:00:04 UTC

HMDB ID

HMDB0249310

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole

Description

5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole, also known as 3-(3-(4-(5-methoxy-4-pyrimidinyl)-1-piperazinyl)propyl)-5-fluoro-1H-indole hydrochloride, belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. Based on a literature review very few articles have been published on 5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1h-indole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole 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


  Mrv1652309112105492D          

 27 30  0  0  0  0            999 V2000
   -5.5374    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472    1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022    2.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7502    3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 F   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0249310
     RDKit          3D
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.8197   -1.7662   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -1.1254   -1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -0.7468   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590   -0.9926    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668   -0.6016    1.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.0127    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    0.2379    1.9571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.1215    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.0933    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    1.0145    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.3335    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    0.6765   -0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    1.1337   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    0.8905   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.4452   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    1.2533   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    2.2447    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1834    1.6817    0.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100    0.3706    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1462   -0.6194    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -1.9116    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494   -2.1940   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4956   -3.4582   -0.8006 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.1891   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    0.0998   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.6447   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -0.5866   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -1.1039   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -2.6017   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -2.2939   -3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134   -1.4861   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    0.3117    3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.5953    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    1.9392    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    1.1767    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    2.4500    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    0.7797   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    2.2559   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -0.1503    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    1.4402    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    2.5174   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    0.8984   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    3.2866    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9890    2.1429    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0631   -0.4034    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6020   -2.7179    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -1.4035   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -1.0346   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -1.3385    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.1158   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -1.6746   -0.7533 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 12 26  1  0
 26 27  1  0
  8  3  1  0
 27  9  1  0
 25 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END


  Mrv1652309112105492D          

 27 30  0  0  0  0            999 V2000
   -5.5374    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472    1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022    2.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7502    3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 F   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249310

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CN=CN=C1N1CCN(CCCC2=CNC3=C2C=C(F)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24FN5O/c1-27-19-13-22-14-24-20(19)26-9-7-25(8-10-26)6-2-3-15-12-23-18-5-4-16(21)11-17(15)18/h4-5,11-14,23H,2-3,6-10H2,1H3

> <INCHI_KEY>
NRLXAYBZNVHRFL-UHFFFAOYSA-N

> <FORMULA>
C20H24FN5O

> <MOLECULAR_WEIGHT>
369.444

> <EXACT_MASS>
369.196488576

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.75389617285552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-3-{3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl}-1H-indole

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.1408520746666677

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.351968591171296

> <JCHEM_PKA_STRONGEST_BASIC>
7.899472042259042

> <JCHEM_POLAR_SURFACE_AREA>
57.28000000000001

> <JCHEM_REFRACTIVITY>
105.24920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-3-{3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl}-1H-indole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249310
     RDKit          3D
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.8197   -1.7662   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -1.1254   -1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -0.7468   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590   -0.9926    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668   -0.6016    1.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.0127    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    0.2379    1.9571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.1215    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.0933    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    1.0145    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.3335    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    0.6765   -0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    1.1337   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    0.8905   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.4452   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    1.2533   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    2.2447    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1834    1.6817    0.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100    0.3706    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1462   -0.6194    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -1.9116    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494   -2.1940   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4956   -3.4582   -0.8006 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.1891   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    0.0998   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.6447   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -0.5866   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -1.1039   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -2.6017   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -2.2939   -3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134   -1.4861   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    0.3117    3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.5953    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    1.9392    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    1.1767    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    2.4500    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    0.7797   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    2.2559   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -0.1503    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    1.4402    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    2.5174   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    0.8984   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    3.2866    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9890    2.1429    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0631   -0.4034    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6020   -2.7179    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -1.4035   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -1.0346   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -1.3385    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.1158   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -1.6746   -0.7533 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 12 26  1  0
 26 27  1  0
  8  3  1  0
 27  9  1  0
 25 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  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     -10.336   0.720   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.306   1.864   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.782   3.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.288   3.649   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0     -11.764   5.114   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -10.734   6.258   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -9.227   5.938   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -8.751   4.473   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -7.245   4.153   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -6.215   5.297   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.232   3.513   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.263   2.368   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.769   2.688   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0       5.198   0.237   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0249310
HETATM    1  C1  UNL     1       5.820  -1.766  -2.276  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.970  -1.125  -1.358  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.428  -0.747  -0.121  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.759  -0.993   0.259  1.00  0.00           C  
HETATM    5  N1  UNL     1       7.167  -0.602   1.477  1.00  0.00           N  
HETATM    6  C4  UNL     1       6.337   0.013   2.334  1.00  0.00           C  
HETATM    7  N2  UNL     1       5.072   0.238   1.957  1.00  0.00           N  
HETATM    8  C5  UNL     1       4.578  -0.121   0.752  1.00  0.00           C  
HETATM    9  N3  UNL     1       3.215   0.093   0.392  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.509   1.015   1.239  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.105   1.334   0.835  1.00  0.00           C  
HETATM   12  N4  UNL     1       0.667   0.677  -0.328  1.00  0.00           N  
HETATM   13  C8  UNL     1      -0.513   1.134  -0.901  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.802   0.890  -0.146  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.967   1.445  -0.980  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.277   1.253  -0.334  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.053   2.245   0.290  1.00  0.00           C  
HETATM   18  N5  UNL     1      -6.183   1.682   0.740  1.00  0.00           N  
HETATM   19  C13 UNL     1      -6.210   0.371   0.453  1.00  0.00           C  
HETATM   20  C14 UNL     1      -7.146  -0.619   0.707  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.921  -1.912   0.296  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.749  -2.194  -0.369  1.00  0.00           C  
HETATM   23  F1  UNL     1      -5.496  -3.458  -0.801  1.00  0.00           F  
HETATM   24  C17 UNL     1      -4.810  -1.189  -0.621  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.029   0.100  -0.213  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.105  -0.645  -0.519  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.633  -0.587  -0.716  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.577  -1.104  -2.739  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.401  -2.602  -1.793  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.213  -2.294  -3.073  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.413  -1.486  -0.448  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.708   0.312   3.298  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.506   0.595   2.263  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.151   1.939   1.289  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.385   1.177   1.693  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.056   2.450   0.661  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.692   0.780  -1.956  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.442   2.256  -1.033  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.032  -0.150   0.040  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.816   1.440   0.817  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.766   2.517  -1.174  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.006   0.898  -1.967  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.748   3.287   0.370  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.989   2.143   1.258  1.00  0.00           H  
HETATM   45  H18 UNL     1      -8.063  -0.403   1.229  1.00  0.00           H  
HETATM   46  H19 UNL     1      -7.602  -2.718   0.460  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.891  -1.404  -1.139  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.675  -1.035  -1.477  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.955  -1.338   0.312  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.895  -0.116  -1.663  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.902  -1.675  -0.753  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6
CONECT    6    7   32
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   27
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   26
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   17   25
CONECT   17   18   43
CONECT   18   19   44
CONECT   19   20   20   25
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   24
CONECT   24   25   25   47
CONECT   26   27   48   49
CONECT   27   50   51
END

HMDB0249310
     RDKit          3D
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.8197   -1.7662   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -1.1254   -1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -0.7468   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590   -0.9926    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668   -0.6016    1.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.0127    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    0.2379    1.9571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.1215    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.0933    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    1.0145    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.3335    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    0.6765   -0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    1.1337   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    0.8905   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.4452   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    1.2533   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    2.2447    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1834    1.6817    0.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100    0.3706    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1462   -0.6194    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -1.9116    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494   -2.1940   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4956   -3.4582   -0.8006 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.1891   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    0.0998   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.6447   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -0.5866   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -1.1039   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -2.6017   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -2.2939   -3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134   -1.4861   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    0.3117    3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.5953    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    1.9392    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    1.1767    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    2.4500    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    0.7797   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    2.2559   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -0.1503    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    1.4402    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    2.5174   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    0.8984   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    3.2866    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9890    2.1429    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0631   -0.4034    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6020   -2.7179    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -1.4035   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -1.0346   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -1.3385    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.1158   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -1.6746   -0.7533 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 12 26  1  0
 26 27  1  0
  8  3  1  0
 27  9  1  0
 25 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3-(4-(5-Methoxy-4-pyrimidinyl)-1-piperazinyl)propyl)-5-fluoro-1H-indole hydrochloride	HMDB

Chemical Formula

C₂₀H₂₄FN₅O

Average Molecular Weight

369.444

Monoisotopic Molecular Weight

369.196488576

IUPAC Name

5-fluoro-3-{3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl}-1H-indole

Traditional Name

5-fluoro-3-{3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl}-1H-indole

CAS Registry Number

Not Available

SMILES

COC1=CN=CN=C1N1CCN(CCCC2=CNC3=C2C=C(F)C=C3)CC1

InChI Identifier

InChI=1S/C20H24FN5O/c1-27-19-13-22-14-24-20(19)26-9-7-25(8-10-26)6-2-3-15-12-23-18-5-4-16(21)11-17(15)18/h4-5,11-14,23H,2-3,6-10H2,1H3

InChI Key

NRLXAYBZNVHRFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

N-arylpiperazine
Triptan
3-alkylindole
Indole
Dialkylarylamine
Aralkylamine
N-alkylpiperazine
Aminopyrimidine
Alkyl aryl ether
Imidolactam
Benzenoid
Substituted pyrrole
Pyrimidine
Piperazine
1,4-diazinane
Aryl halide
Aryl fluoride
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen 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)

Source

Exogenous

Exogenous (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	2.7	ALOGPS
logP	3.14	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	17.35	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.25 m³·mol⁻¹	ChemAxon
Polarizability	39.75 Å³	ChemAxon
Number of Rings	4	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+H]+	188.765	30932474
DeepCCS	[M-H]-	186.269	30932474
DeepCCS	[M-2H]-	220.772	30932474
DeepCCS	[M+Na]+	196.125	30932474
AllCCS	[M+H]+	189.5	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.6	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.3495 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1104.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	178.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	141.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	420.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	448.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	196.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	864.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	344.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1451.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	329.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	265.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole	COC1=CN=CN=C1N1CCN(CCCC2=CNC3=C2C=C(F)C=C3)CC1	3643.4	Standard polar	33892256
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole	COC1=CN=CN=C1N1CCN(CCCC2=CNC3=C2C=C(F)C=C3)CC1	2735.5	Standard non polar	33892256
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole	COC1=CN=CN=C1N1CCN(CCCC2=CNC3=C2C=C(F)C=C3)CC1	3418.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole,1TMS,isomer #1	COC1=CN=CN=C1N1CCN(CCCC2=CN([Si](C)(C)C)C3=CC=C(F)C=C23)CC1	3190.7	Semi standard non polar	33892256
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole,1TMS,isomer #1	COC1=CN=CN=C1N1CCN(CCCC2=CN([Si](C)(C)C)C3=CC=C(F)C=C23)CC1	3090.1	Standard non polar	33892256
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole,1TMS,isomer #1	COC1=CN=CN=C1N1CCN(CCCC2=CN([Si](C)(C)C)C3=CC=C(F)C=C23)CC1	4300.9	Standard polar	33892256
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole,1TBDMS,isomer #1	COC1=CN=CN=C1N1CCN(CCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(F)C=C23)CC1	3342.4	Semi standard non polar	33892256
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole,1TBDMS,isomer #1	COC1=CN=CN=C1N1CCN(CCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(F)C=C23)CC1	3294.9	Standard non polar	33892256
5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole,1TBDMS,isomer #1	COC1=CN=CN=C1N1CCN(CCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(F)C=C23)CC1	4331.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-1941000000-bd378752507dc583a93a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole 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 - 5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole 10V, Positive-QTOF	splash10-00di-0009000000-2459d8b183be513f6d5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole 20V, Positive-QTOF	splash10-00di-0509000000-d88fa228b15f8bcbd389	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole 40V, Positive-QTOF	splash10-004i-0912000000-8ff1216fbf03b1ebf877	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole 10V, Negative-QTOF	splash10-014i-0009000000-7bc4bad13cc408e70165	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole 20V, Negative-QTOF	splash10-014i-0029000000-ba7b06f3c2b703c22b7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole 40V, Negative-QTOF	splash10-014l-2689000000-9d8a1b79a4838de9fb9b	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

154814

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177836

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 5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole (HMDB0249310)

MOL for HMDB0249310 (5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole)

3D MOL for HMDB0249310 (5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole)

3D SDF for HMDB0249310 (5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole)

3D-SDF for HMDB0249310 (5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole)

PDB for HMDB0249310 (5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole)

3D PDB for HMDB0249310 (5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole)

SMILES for HMDB0249310 (5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole)

INCHI for HMDB0249310 (5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole)

Structure for HMDB0249310 (5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole)

3D Structure for HMDB0249310 (5-Fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra