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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:05:51 UTC

Update Date

2021-09-26 23:05:53 UTC

HMDB ID

HMDB0252947

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

Description

2-cyclopentyl-4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on 2-cyclopentyl-4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-cyclopentyl-4-(5-phenyl-1h-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid 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


  Mrv1652309112113062D          

 29 33  0  0  0  0            999 V2000
    2.8889   -4.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -4.9678    0.0000 C   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
    2.5534   -4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    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
    1.4358   -2.7631    0.0000 C   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 N   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
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -5.1170    0.0000 O   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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  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
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0252947
     RDKit          3D
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
 51 55  0  0  0  0  0  0  0  0999 V2000
   -4.7730    0.1766   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960    1.1483   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    2.2585   -2.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    1.3585   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    2.6071   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    2.8054    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729    1.8239    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    2.0412    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    2.8024    2.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    2.7543    3.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    1.9706    2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    1.5811    2.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    0.7762    1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    0.3137    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -0.5673   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -1.4848   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -2.3224   -2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -2.2062   -2.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -1.2870   -2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167   -0.4908   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.7181    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    1.5453    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    0.5976    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    0.3357    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -0.8682    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -2.1864   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -2.8602   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -2.2791    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.9661    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    2.9447   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    3.4180   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    3.7635   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    3.3633    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    3.2015    3.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    0.4894    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -1.5406   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -3.0532   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -2.8589   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945   -1.2609   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    0.2403   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    0.3557   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -0.1774    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -1.0740    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -2.8305    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.9924   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -2.6350   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -3.9478   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -3.0237    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955   -2.1212   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -0.1433    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -1.2134    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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
 14 21  1  0
 21 22  2  0
  7 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24  4  1  0
 29 25  1  0
 22  8  1  0
 22 11  1  0
 20 15  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
M  END


  Mrv1652309112113062D          

 29 33  0  0  0  0            999 V2000
    2.8889   -4.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -4.9678    0.0000 C   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
    2.5534   -4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    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
    1.4358   -2.7631    0.0000 C   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 N   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
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -5.1170    0.0000 O   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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  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
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252947

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(C=C(C=C1)C1=CNC2=NC=C(C=C12)C1=CC=CC=C1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
WVSBGSNVCDAMCF-UHFFFAOYSA-N

> <FORMULA>
C25H22N2O2

> <MOLECULAR_WEIGHT>
382.463

> <EXACT_MASS>
382.168127956

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78446249735209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclopentyl-4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.556154946203839

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.229459968191783

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.051053139910978

> <JCHEM_PKA_STRONGEST_BASIC>
2.922622314015306

> <JCHEM_POLAR_SURFACE_AREA>
65.98

> <JCHEM_REFRACTIVITY>
114.05939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopentyl-4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252947
     RDKit          3D
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
 51 55  0  0  0  0  0  0  0  0999 V2000
   -4.7730    0.1766   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960    1.1483   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    2.2585   -2.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    1.3585   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    2.6071   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    2.8054    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729    1.8239    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    2.0412    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    2.8024    2.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    2.7543    3.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    1.9706    2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    1.5811    2.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    0.7762    1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    0.3137    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -0.5673   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -1.4848   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -2.3224   -2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -2.2062   -2.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -1.2870   -2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167   -0.4908   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.7181    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    1.5453    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    0.5976    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    0.3357    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -0.8682    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -2.1864   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -2.8602   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -2.2791    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.9661    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    2.9447   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    3.4180   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    3.7635   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    3.3633    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    3.2015    3.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    0.4894    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -1.5406   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -3.0532   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -2.8589   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945   -1.2609   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    0.2403   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    0.3557   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -0.1774    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -1.0740    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -2.8305    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.9924   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -2.6350   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -3.9478   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -3.0237    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955   -2.1212   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -0.1433    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -1.2134    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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
 14 21  1  0
 21 22  2  0
  7 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24  4  1  0
 29 25  1  0
 22  8  1  0
 22 11  1  0
 20 15  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 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       5.393  -9.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.248 -10.043   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.915  -9.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.235  -7.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.766  -7.606   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.924   0.237   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.284  -8.727   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.253  -9.552   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   11                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   12   15                                                  
CONECT   21   18   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27    7   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0252947
HETATM    1  O1  UNL     1      -4.773   0.177  -1.475  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.096   1.148  -1.385  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.457   2.258  -2.225  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.931   1.358  -0.542  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.285   2.607  -0.643  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.071   2.805   0.001  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.473   1.824   0.738  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.746   2.041   1.496  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.847   2.802   2.648  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.099   2.754   3.105  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.860   1.971   2.283  1.00  0.00           C  
HETATM   12  N2  UNL     1       4.153   1.581   2.252  1.00  0.00           N  
HETATM   13  C9  UNL     1       4.617   0.776   1.263  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.822   0.314   0.260  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.270  -0.567  -0.807  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.491  -1.485  -1.461  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.984  -2.322  -2.474  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.312  -2.206  -2.815  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.145  -1.287  -2.177  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.617  -0.491  -1.193  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.498   0.718   0.301  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.987   1.545   1.296  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.122   0.598   0.824  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.378   0.336   0.186  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.105  -0.868   0.528  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.636  -2.186  -0.049  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.955  -2.860  -0.478  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.043  -2.279   0.415  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.493  -0.966   0.969  1.00  0.00           C  
HETATM   30  H1  UNL     1      -5.046   2.945  -1.799  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.710   3.418  -1.212  1.00  0.00           H  
HETATM   32  H3  UNL     1      -0.517   3.764  -0.036  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.042   3.363   3.094  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.545   3.201   3.922  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.662   0.489   1.295  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.444  -1.541  -1.171  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.294  -3.053  -2.963  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.689  -2.859  -3.594  1.00  0.00           H  
HETATM   39  H10 UNL     1       7.194  -1.261  -2.502  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.226   0.240  -0.690  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.829   0.356  -0.492  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.661  -0.177   1.383  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.580  -1.074   1.664  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.076  -2.831   0.646  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.019  -1.992  -0.933  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.149  -2.635  -1.544  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.841  -3.948  -0.349  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.266  -3.024   1.198  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.996  -2.121  -0.154  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.168  -0.143   0.916  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.528  -1.213   2.126  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   30
CONECT    4    5    5   24
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   23
CONECT    8    9    9   22
CONECT    9   10   33
CONECT   10   11   34
CONECT   11   12   12   22
CONECT   12   13
CONECT   13   14   14   35
CONECT   14   15   21
CONECT   15   16   16   20
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   38
CONECT   19   20   20   39
CONECT   20   40
CONECT   21   22   22   41
CONECT   23   24   24   42
CONECT   24   25
CONECT   25   26   29   43
CONECT   26   27   44   45
CONECT   27   28   46   47
CONECT   28   29   48   49
CONECT   29   50   51
END

HMDB0252947
     RDKit          3D
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
 51 55  0  0  0  0  0  0  0  0999 V2000
   -4.7730    0.1766   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960    1.1483   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    2.2585   -2.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    1.3585   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    2.6071   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    2.8054    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729    1.8239    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    2.0412    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    2.8024    2.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    2.7543    3.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    1.9706    2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    1.5811    2.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    0.7762    1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    0.3137    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -0.5673   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -1.4848   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -2.3224   -2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -2.2062   -2.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -1.2870   -2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167   -0.4908   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.7181    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    1.5453    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    0.5976    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    0.3357    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -0.8682    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -2.1864   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -2.8602   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -2.2791    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.9661    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    2.9447   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    3.4180   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    3.7635   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    3.3633    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    3.2015    3.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    0.4894    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -1.5406   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -3.0532   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -2.8589   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945   -1.2609   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    0.2403   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    0.3557   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -0.1774    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -1.0740    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -2.8305    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.9924   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -2.6350   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -3.9478   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -3.0237    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955   -2.1212   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -0.1433    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -1.2134    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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
 14 21  1  0
 21 22  2  0
  7 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24  4  1  0
 29 25  1  0
 22  8  1  0
 22 11  1  0
 20 15  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Cyclopentyl-4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoate	Generator
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate	Generator
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo(2,3-b)pyridin-3-yl)-benzoic acid	MeSH

Chemical Formula

C₂₅H₂₂N₂O₂

Average Molecular Weight

382.463

Monoisotopic Molecular Weight

382.168127956

IUPAC Name

2-cyclopentyl-4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid

Traditional Name

2-cyclopentyl-4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(C=C(C=C1)C1=CNC2=NC=C(C=C12)C1=CC=CC=C1)C1CCCC1

InChI Identifier

InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)

InChI Key

WVSBGSNVCDAMCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

3-phenylpyridine
3-phenylpyrrole
Benzoic acid or derivatives
Benzoic acid
Pyrrolopyridine
Benzoyl
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
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	5.65	ALOGPS
logP	5.56	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	2.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.06 m³·mol⁻¹	ChemAxon
Polarizability	42.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]-	227.093	30932474
DeepCCS	[M+Na]+	202.149	30932474
AllCCS	[M+H]+	197.0	32859911
AllCCS	[M+H-H2O]+	194.2	32859911
AllCCS	[M+NH4]+	199.7	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	199.4	32859911
AllCCS	[M+HCOO]-	199.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid	OC(=O)C1=C(C=C(C=C1)C1=CNC2=NC=C(C=C12)C1=CC=CC=C1)C1CCCC1	5017.8	Standard polar	33892256
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid	OC(=O)C1=C(C=C(C=C1)C1=CNC2=NC=C(C=C12)C1=CC=CC=C1)C1CCCC1	3578.4	Standard non polar	33892256
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid	OC(=O)C1=C(C=C(C=C1)C1=CNC2=NC=C(C=C12)C1=CC=CC=C1)C1CCCC1	4097.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=CC=C4)C=C23)C=C1C1CCCC1	3826.6	Semi standard non polar	33892256
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=CC=C4)C=C23)C=C1C1CCCC1	3870.2	Standard non polar	33892256
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=CC=C4)C=C23)C=C1C1CCCC1	4288.8	Standard polar	33892256
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=CC=C4)C=C23)C=C1C1CCCC1	4252.4	Semi standard non polar	33892256
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=CC=C4)C=C23)C=C1C1CCCC1	4278.9	Standard non polar	33892256
2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=CC=C4)C=C23)C=C1C1CCCC1	4438.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uy0-0009000000-0d5d33ab77a5b2259389	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid 10V, Positive-QTOF	splash10-014i-0009000000-93fb916e79d4dec2d1b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid 20V, Positive-QTOF	splash10-014j-0029000000-ac837219b53a3bdd4767	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid 40V, Positive-QTOF	splash10-05d0-0019000000-5a70a8f7ee9e3806d5b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid 10V, Negative-QTOF	splash10-001i-0009000000-34038a95db96ac3a27a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid 20V, Negative-QTOF	splash10-0019-0009000000-9313bbb86bf54c33d5b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid 40V, Negative-QTOF	splash10-014r-0049000000-2d99f01e6d0675e44e98	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

24606024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid (HMDB0252947)

MOL for HMDB0252947 (2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid)

3D MOL for HMDB0252947 (2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid)

3D SDF for HMDB0252947 (2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid)

3D-SDF for HMDB0252947 (2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid)

PDB for HMDB0252947 (2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid)

3D PDB for HMDB0252947 (2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid)

SMILES for HMDB0252947 (2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid)

INCHI for HMDB0252947 (2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid)

Structure for HMDB0252947 (2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid)

3D Structure for HMDB0252947 (2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra