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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:13:49 UTC

Update Date

2021-09-26 22:59:15 UTC

HMDB ID

HMDB0248782

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid

Description

AZD1981 belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review a significant number of articles have been published on AZD1981. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic 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

  Mrv1652310201623032D          

 26 28  0  0  0  0            999 V2000
   -0.1712   -0.6979    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 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
    1.1387   -1.3654    0.0000 N   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
    1.1809   -3.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 S   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
   -2.3441    1.4402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 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
 23 26  1  0  0  0  0
M  END

HMDB0248782
     RDKit          3D
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.4065    3.8512   -2.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    3.5159   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    4.5304   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    2.1650   -1.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    1.7539   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    2.6277    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.1517    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.8175    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.0685    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    0.3758   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.7190   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -0.7954   -1.5784 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.6639   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -1.8126   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.7471    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -0.5360    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -0.5086    1.6406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.6068    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    0.5371   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -1.8246    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -3.2203   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.4190    0.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.2366    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -2.7008    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -3.4351    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -2.3497   -0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    4.5650   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    4.3962   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430    2.9473   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.4552   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    3.6746   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    2.8815    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.4294    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -2.7568   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -2.6894    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    1.5739    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    1.4471   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -3.9817    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -3.3141   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -3.3198    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -1.6143    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -3.1335    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -1.4563   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 10  5  1  0
 19 13  1  0
 22  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 26 43  1  0
M  END

  Mrv1652310201623032D          

 26 28  0  0  0  0            999 V2000
   -0.1712   -0.6979    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 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
    1.1387   -1.3654    0.0000 N   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
    1.1809   -3.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 S   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
   -2.3441    1.4402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 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
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248782

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=C2C(=CC=C1)N(CC(O)=O)C(C)=C2SC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)

> <INCHI_KEY>
JWYIGNODXSRKGP-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O3S

> <MOLECULAR_WEIGHT>
388.87

> <EXACT_MASS>
388.0648413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.51572025880649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methyl-1H-indol-1-yl}acetic acid

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.003733013333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.232398820051849

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.846674287128975

> <JCHEM_PKA_STRONGEST_BASIC>
-4.445095924886258

> <JCHEM_POLAR_SURFACE_AREA>
71.33000000000001

> <JCHEM_REFRACTIVITY>
105.62740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methylindol-1-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248782
     RDKit          3D
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.4065    3.8512   -2.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    3.5159   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    4.5304   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    2.1650   -1.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    1.7539   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    2.6277    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.1517    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.8175    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.0685    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    0.3758   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.7190   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -0.7954   -1.5784 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.6639   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -1.8126   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.7471    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -0.5360    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -0.5086    1.6406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.6068    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    0.5371   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -1.8246    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -3.2203   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.4190    0.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.2366    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -2.7008    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -3.4351    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -2.3497   -0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    4.5650   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    4.3962   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430    2.9473   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.4552   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    3.6746   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    2.8815    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.4294    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -2.7568   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -2.6894    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    1.5739    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    1.4471   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -3.9817    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -3.3141   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -3.3198    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -1.6143    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -3.1335    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -1.4563   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 10  5  1  0
 19 13  1  0
 22  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 26 43  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.204  -6.622   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.187  -4.838   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.924   1.777   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.591   1.777   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       1.650   1.408   0.000  0.00  0.00           S+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 Cl   UNK     0      -4.376   2.688   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0248782
HETATM    1  C1  UNL     1      -1.407   3.851  -2.597  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.279   3.516  -1.616  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.279   4.530  -1.169  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.003   2.165  -1.329  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.025   1.754  -0.441  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.926   2.628   0.110  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.925   2.152   0.941  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.021   0.817   1.217  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.123  -0.069   0.671  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.103   0.376  -0.170  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.378  -0.719  -0.548  1.00  0.00           C  
HETATM   12  S1  UNL     1      -1.050  -0.795  -1.578  1.00  0.00           S  
HETATM   13  C10 UNL     1      -2.570  -0.664  -0.684  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.203  -1.813  -0.196  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.388  -1.747   0.504  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.993  -0.536   0.747  1.00  0.00           C  
HETATM   17 CL1  UNL     1      -6.495  -0.509   1.641  1.00  0.00          CL  
HETATM   18  C14 UNL     1      -4.390   0.607   0.278  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.186   0.537  -0.433  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.965  -1.825   0.067  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.450  -3.220  -0.107  1.00  0.00           C  
HETATM   22  N2  UNL     1       2.010  -1.419   0.795  1.00  0.00           N  
HETATM   23  C18 UNL     1       2.886  -2.237   1.584  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.035  -2.701   0.765  1.00  0.00           C  
HETATM   25  O2  UNL     1       4.914  -3.435   1.296  1.00  0.00           O  
HETATM   26  O3  UNL     1       4.165  -2.350  -0.560  1.00  0.00           O  
HETATM   27  H1  UNL     1      -0.966   4.565  -3.323  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.205   4.396  -2.049  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.743   2.947  -3.102  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.597   1.455  -1.837  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.851   3.675  -0.113  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.602   2.881   1.344  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.797   0.429   1.865  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.718  -2.757  -0.393  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.824  -2.689   0.856  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.840   1.574   0.452  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.728   1.447  -0.796  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.198  -3.982   0.119  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.128  -3.314  -1.177  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.464  -3.320   0.519  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.313  -1.614   2.409  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.398  -3.133   2.003  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.552  -1.456  -0.830  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5   30
CONECT    5    6    6   10
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   10   22
CONECT   10   11
CONECT   11   12   20   20
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   18
CONECT   18   19   19   36
CONECT   19   37
CONECT   20   21   22
CONECT   21   38   39   40
CONECT   22   23
CONECT   23   24   41   42
CONECT   24   25   25   26
CONECT   26   43
END

HMDB0248782
     RDKit          3D
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.4065    3.8512   -2.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    3.5159   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    4.5304   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    2.1650   -1.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    1.7539   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    2.6277    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.1517    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.8175    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.0685    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    0.3758   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.7190   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -0.7954   -1.5784 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.6639   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -1.8126   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.7471    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -0.5360    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -0.5086    1.6406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.6068    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    0.5371   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -1.8246    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -3.2203   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.4190    0.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.2366    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -2.7008    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -3.4351    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -2.3497   -0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    4.5650   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    4.3962   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430    2.9473   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.4552   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    3.6746   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    2.8815    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.4294    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -2.7568   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -2.6894    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    1.5739    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    1.4471   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -3.9817    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -3.3141   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -3.3198    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -1.6143    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -3.1335    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -1.4563   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 10  5  1  0
 19 13  1  0
 22  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 26 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AZD-1981azd1981	ChEMBL
2-{3-[(4-chlorophenyl)sulfanyl]-4-[(1-hydroxyethylidene)amino]-2-methyl-1H-indol-1-yl}acetate	Generator
2-{3-[(4-chlorophenyl)sulphanyl]-4-[(1-hydroxyethylidene)amino]-2-methyl-1H-indol-1-yl}acetate	Generator
2-{3-[(4-chlorophenyl)sulphanyl]-4-[(1-hydroxyethylidene)amino]-2-methyl-1H-indol-1-yl}acetic acid	Generator

Chemical Formula

C₁₉H₁₇ClN₂O₃S

Average Molecular Weight

388.87

Monoisotopic Molecular Weight

388.0648413

IUPAC Name

2-{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methyl-1H-indol-1-yl}acetic acid

Traditional Name

{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methylindol-1-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=C2C(=CC=C1)N(CC(O)=O)C(C)=C2SC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)

InChI Key

JWYIGNODXSRKGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Diarylthioether
Alpha-amino acid or derivatives
N-alkylindole
N-acetylarylamine
Indole
Aryl thioether
N-arylamide
Thiophenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Acetamide
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Thioether
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Azacycle
Organosulfur compound
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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)

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	3.94	ALOGPS
logP	4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.33 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.63 m³·mol⁻¹	ChemAxon
Polarizability	39.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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+H]+	183.758	30932474
DeepCCS	[M-H]-	181.4	30932474
DeepCCS	[M-2H]-	215.622	30932474
DeepCCS	[M+Na]+	190.836	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.5	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.4	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid	CC(=O)NC1=C2C(=CC=C1)N(CC(O)=O)C(C)=C2SC1=CC=C(Cl)C=C1	5014.0	Standard polar	33892256
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid	CC(=O)NC1=C2C(=CC=C1)N(CC(O)=O)C(C)=C2SC1=CC=C(Cl)C=C1	3494.4	Standard non polar	33892256
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid	CC(=O)NC1=C2C(=CC=C1)N(CC(O)=O)C(C)=C2SC1=CC=C(Cl)C=C1	3503.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,2TMS,isomer #1	CC(=O)N(C1=CC=CC2=C1C(SC1=CC=C(Cl)C=C1)=C(C)N2CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3167.3	Semi standard non polar	33892256
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,2TMS,isomer #1	CC(=O)N(C1=CC=CC2=C1C(SC1=CC=C(Cl)C=C1)=C(C)N2CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2807.6	Standard non polar	33892256
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,2TMS,isomer #1	CC(=O)N(C1=CC=CC2=C1C(SC1=CC=C(Cl)C=C1)=C(C)N2CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3802.1	Standard polar	33892256
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,2TBDMS,isomer #1	CC(=O)N(C1=CC=CC2=C1C(SC1=CC=C(Cl)C=C1)=C(C)N2CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3562.3	Semi standard non polar	33892256
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,2TBDMS,isomer #1	CC(=O)N(C1=CC=CC2=C1C(SC1=CC=C(Cl)C=C1)=C(C)N2CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.0	Standard non polar	33892256
2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,2TBDMS,isomer #1	CC(=O)N(C1=CC=CC2=C1C(SC1=CC=C(Cl)C=C1)=C(C)N2CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3911.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6239000000-d2c0e156a2d31f70058c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 10V, Positive-QTOF	splash10-000j-0009000000-04b71d885f04de695feb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 20V, Positive-QTOF	splash10-0002-0009000000-85dae578d3b67d3c44f5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 40V, Positive-QTOF	splash10-0uej-2097000000-cd6948c6c8b301cb7cc5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 10V, Negative-QTOF	splash10-000i-0009000000-52e25f5de8ff30ed891d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 20V, Negative-QTOF	splash10-000e-1019000000-7b7fd97638d0aee966d5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 40V, Negative-QTOF	splash10-052f-9543000000-7e44f2f07052d3a30862	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 10V, Positive-QTOF	splash10-000j-0009000000-2075099b3647f59c6f61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 20V, Positive-QTOF	splash10-0udj-0689000000-19dacee2d472bb69c62f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 40V, Positive-QTOF	splash10-0udl-0894000000-342918c3eb89b87d1aac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 10V, Negative-QTOF	splash10-000i-0019000000-4b3d3f6fade6b794f525	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 20V, Negative-QTOF	splash10-0006-0139000000-211cf45b2378fb1e8581	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid 40V, Negative-QTOF	splash10-001i-9000000000-d358da9d7d5959cf2263	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

9467177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11292191

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-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid (HMDB0248782)

MOL for HMDB0248782 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

3D MOL for HMDB0248782 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

3D SDF for HMDB0248782 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

3D-SDF for HMDB0248782 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

PDB for HMDB0248782 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

3D PDB for HMDB0248782 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

SMILES for HMDB0248782 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

INCHI for HMDB0248782 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

Structure for HMDB0248782 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

3D Structure for HMDB0248782 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra