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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:11:49 UTC

Update Date

2021-09-26 22:59:12 UTC

HMDB ID

HMDB0248750

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide

Description

N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review very few articles have been published on N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(3,5-dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide 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

  Mrv1652309112104122D          

 31 34  0  0  0  0            999 V2000
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    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 N   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 C   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   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -4.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -5.3870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -5.1170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -3.2047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    3.2065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

HMDB0248750
     RDKit          3D
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxyli...
 45 48  0  0  0  0  0  0  0  0999 V2000
    2.4395    0.7902   -0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.4386   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -0.9935   -0.7519 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -0.2189   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -0.0136   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.7350   -3.6609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    0.7365   -3.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    1.2906   -2.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    1.0962   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    0.3535   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    0.1188    1.3141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -1.2502    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -2.5326    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -0.9117    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.6797    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -1.0783    0.8458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -1.5537    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -1.0295   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    0.1470   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    0.6111   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -0.1108   -2.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    0.3425   -3.9290 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -1.2918   -2.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -1.7487   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.0662    1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    1.0368    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    2.1131    2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    2.2032    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    3.2512    3.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    1.2377    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    0.1673    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -2.0271   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    0.8868   -4.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351    1.5568   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -2.6041   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -1.2044    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   -2.6572    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485    0.7236    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591    1.5355   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.8687   -3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -2.6819   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.9355    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    2.8928    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    3.2233    4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.3135    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 10  4  1  0
 31 14  1  0
 24 18  1  0
 31 25  1  0
  3 32  1  0
  7 33  1  0
  9 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
 27 43  1  0
 29 44  1  0
 30 45  1  0
M  END

  Mrv1652309112104122D          

 31 34  0  0  0  0            999 V2000
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    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 N   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 C   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   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -4.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -5.3870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -5.1170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -3.2047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    3.2065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248750

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1)N(CC1=CC=C(F)C=C1)C=C2C(=O)C(=O)NC1=C(Cl)C=NC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H14Cl2FN3O3/c23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19/h1-9,11,29H,10H2,(H,26,27,31)

> <INCHI_KEY>
DPHDSIQHVGSITN-UHFFFAOYSA-N

> <FORMULA>
C22H14Cl2FN3O3

> <MOLECULAR_WEIGHT>
458.27

> <EXACT_MASS>
457.0396249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
42.74404628180834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,5-dichloropyridin-4-yl)-2-{1-[(4-fluorophenyl)methyl]-5-hydroxy-1H-indol-3-yl}-2-oxoacetamide

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.801254093666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.052628107984944

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.052005153429171

> <JCHEM_PKA_STRONGEST_BASIC>
2.3244896215575066

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
116.77879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,5-dichloropyridin-4-yl)-2-{1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl}-2-oxoacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248750
     RDKit          3D
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxyli...
 45 48  0  0  0  0  0  0  0  0999 V2000
    2.4395    0.7902   -0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.4386   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -0.9935   -0.7519 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -0.2189   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -0.0136   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.7350   -3.6609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    0.7365   -3.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    1.2906   -2.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    1.0962   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    0.3535   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    0.1188    1.3141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -1.2502    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -2.5326    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -0.9117    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.6797    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -1.0783    0.8458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -1.5537    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -1.0295   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    0.1470   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    0.6111   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -0.1108   -2.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    0.3425   -3.9290 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -1.2918   -2.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -1.7487   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.0662    1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    1.0368    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    2.1131    2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    2.2032    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    3.2512    3.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    1.2377    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    0.1673    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -2.0271   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    0.8868   -4.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351    1.5568   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -2.6041   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -1.2044    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   -2.6572    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485    0.7236    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591    1.5355   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.8687   -3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -2.6819   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.9355    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    2.8928    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    3.2233    4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.3135    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 10  4  1  0
 31 14  1  0
 24 18  1  0
 31 25  1  0
  3 32  1  0
  7 33  1  0
  9 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
 27 43  1  0
 29 44  1  0
 30 45  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      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.841   5.161   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.348   4.841   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.824   3.376   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.793   2.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.250  -4.334   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.793  -4.838   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -0.189  -6.622   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.841  -7.767   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.348  -7.447   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.378  -8.591   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.902 -10.056   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.396 -10.376   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.365  -9.231   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      -1.141  -9.552   0.000  0.00  0.00          Cl+0
HETATM   30 Cl   UNK     0       2.824  -5.982   0.000  0.00  0.00          Cl+0
HETATM   31  F   UNK     0       3.378   5.985   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15                                                            
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   24                                                            
CONECT   31    3                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0248750
HETATM    1  O1  UNL     1       2.440   0.790  -0.550  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.555  -0.439  -0.401  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.816  -0.993  -0.752  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.901  -0.219  -1.246  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.041  -0.014  -2.612  1.00  0.00           C  
HETATM    6 CL1  UNL     1       3.851  -0.735  -3.661  1.00  0.00          CL  
HETATM    7  C4  UNL     1       6.093   0.736  -3.083  1.00  0.00           C  
HETATM    8  N2  UNL     1       7.008   1.291  -2.275  1.00  0.00           N  
HETATM    9  C5  UNL     1       6.880   1.096  -0.942  1.00  0.00           C  
HETATM   10  C6  UNL     1       5.845   0.354  -0.417  1.00  0.00           C  
HETATM   11 CL2  UNL     1       5.705   0.119   1.314  1.00  0.00          CL  
HETATM   12  C7  UNL     1       1.501  -1.250   0.089  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.762  -2.533   0.079  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.201  -0.912   0.585  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.949  -1.680   0.315  1.00  0.00           C  
HETATM   16  N3  UNL     1      -2.015  -1.078   0.846  1.00  0.00           N  
HETATM   17  C10 UNL     1      -3.379  -1.554   0.779  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.060  -1.029  -0.439  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.776   0.147  -0.474  1.00  0.00           C  
HETATM   20  C13 UNL     1      -5.399   0.611  -1.623  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.318  -0.111  -2.792  1.00  0.00           C  
HETATM   22  F1  UNL     1      -5.931   0.342  -3.929  1.00  0.00           F  
HETATM   23  C15 UNL     1      -4.607  -1.292  -2.782  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.989  -1.749  -1.638  1.00  0.00           C  
HETATM   25  C17 UNL     1      -1.617   0.066   1.463  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.262   1.037   2.164  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.608   2.113   2.720  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.250   2.203   2.558  1.00  0.00           C  
HETATM   29  O3  UNL     1       0.501   3.251   3.082  1.00  0.00           O  
HETATM   30  C21 UNL     1       0.445   1.238   1.852  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.230   0.167   1.300  1.00  0.00           C  
HETATM   32  H1  UNL     1       4.015  -2.027  -0.662  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.188   0.887  -4.146  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.635   1.557  -0.313  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.937  -2.604  -0.237  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.888  -1.204   1.707  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.382  -2.657   0.705  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.848   0.724   0.436  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.959   1.536  -1.644  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.535  -1.869  -3.692  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.426  -2.682  -1.624  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.339   0.935   2.277  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.125   2.893   3.282  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.913   3.223   4.006  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.536   1.314   1.757  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   32
CONECT    4    5    5   10
CONECT    5    6    7
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   10   34
CONECT   10   11
CONECT   12   13   13   14
CONECT   14   15   15   31
CONECT   15   16   35
CONECT   16   17   25
CONECT   17   18   36   37
CONECT   18   19   19   24
CONECT   19   20   38
CONECT   20   21   21   39
CONECT   21   22   23
CONECT   23   24   24   40
CONECT   24   41
CONECT   25   26   26   31
CONECT   26   27   42
CONECT   27   28   28   43
CONECT   28   29   30
CONECT   29   44
CONECT   30   31   31   45
END

HMDB0248750
     RDKit          3D
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxyli...
 45 48  0  0  0  0  0  0  0  0999 V2000
    2.4395    0.7902   -0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.4386   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -0.9935   -0.7519 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -0.2189   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -0.0136   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.7350   -3.6609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    0.7365   -3.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    1.2906   -2.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    1.0962   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    0.3535   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    0.1188    1.3141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -1.2502    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -2.5326    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -0.9117    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.6797    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -1.0783    0.8458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -1.5537    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -1.0295   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    0.1470   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    0.6111   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -0.1108   -2.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    0.3425   -3.9290 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -1.2918   -2.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -1.7487   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.0662    1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    1.0368    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    2.1131    2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    2.2032    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    3.2512    3.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    1.2377    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    0.1673    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -2.0271   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    0.8868   -4.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351    1.5568   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -2.6041   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -1.2044    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   -2.6572    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485    0.7236    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591    1.5355   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.8687   -3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -2.6819   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.9355    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    2.8928    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    3.2233    4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.3135    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 10  4  1  0
 31 14  1  0
 24 18  1  0
 31 25  1  0
  3 32  1  0
  7 33  1  0
  9 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
 27 43  1  0
 29 44  1  0
 30 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylate amide	Generator
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide	MeSH

Chemical Formula

C₂₂H₁₄Cl₂FN₃O₃

Average Molecular Weight

458.27

Monoisotopic Molecular Weight

457.0396249

IUPAC Name

N-(3,5-dichloropyridin-4-yl)-2-{1-[(4-fluorophenyl)methyl]-5-hydroxy-1H-indol-3-yl}-2-oxoacetamide

Traditional Name

N-(3,5-dichloropyridin-4-yl)-2-{1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl}-2-oxoacetamide

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C=C1)N(CC1=CC=C(F)C=C1)C=C2C(=O)C(=O)NC1=C(Cl)C=NC=C1Cl

InChI Identifier

InChI=1S/C22H14Cl2FN3O3/c23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19/h1-9,11,29H,10H2,(H,26,27,31)

InChI Key

DPHDSIQHVGSITN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Hydroxyindole
Indole
Polyhalopyridine
Aryl ketone
N-arylamide
1-hydroxy-2-unsubstituted benzenoid
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Ketone
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organohalogen compound
Organochloride
Hydrocarbon derivative
Organofluoride
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen 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	4.43	ALOGPS
logP	4.8	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	2.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.78 m³·mol⁻¹	ChemAxon
Polarizability	42.74 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.046	30932474
DeepCCS	[M-H]-	196.651	30932474
DeepCCS	[M-2H]-	229.984	30932474
DeepCCS	[M+Na]+	205.055	30932474
AllCCS	[M+H]+	199.7	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	201.8	32859911
AllCCS	[M+Na]+	202.4	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	188.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide	OC1=CC2=C(C=C1)N(CC1=CC=C(F)C=C1)C=C2C(=O)C(=O)NC1=C(Cl)C=NC=C1Cl	5262.8	Standard polar	33892256
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide	OC1=CC2=C(C=C1)N(CC1=CC=C(F)C=C1)C=C2C(=O)C(=O)NC1=C(Cl)C=NC=C1Cl	2930.9	Standard non polar	33892256
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide	OC1=CC2=C(C=C1)N(CC1=CC=C(F)C=C1)C=C2C(=O)C(=O)NC1=C(Cl)C=NC=C1Cl	4050.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(C(=O)C(=O)N(C1=C(Cl)C=NC=C1Cl)[Si](C)(C)C)=CN2CC1=CC=C(F)C=C1	3586.0	Semi standard non polar	33892256
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(C(=O)C(=O)N(C1=C(Cl)C=NC=C1Cl)[Si](C)(C)C)=CN2CC1=CC=C(F)C=C1	3303.0	Standard non polar	33892256
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(C(=O)C(=O)N(C1=C(Cl)C=NC=C1Cl)[Si](C)(C)C)=CN2CC1=CC=C(F)C=C1	4263.3	Standard polar	33892256
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C(=O)C(=O)N(C1=C(Cl)C=NC=C1Cl)[Si](C)(C)C(C)(C)C)=CN2CC1=CC=C(F)C=C1	3986.9	Semi standard non polar	33892256
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C(=O)C(=O)N(C1=C(Cl)C=NC=C1Cl)[Si](C)(C)C(C)(C)C)=CN2CC1=CC=C(F)C=C1	3655.5	Standard non polar	33892256
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C(=O)C(=O)N(C1=C(Cl)C=NC=C1Cl)[Si](C)(C)C(C)(C)C)=CN2CC1=CC=C(F)C=C1	4352.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide GC-MS (Non-derivatized) - 70eV, Positive	splash10-07vl-3980000000-99769f821dda7ca7de7b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide 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 - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide 10V, Positive-QTOF	splash10-0a4i-0200900000-5cf08037cd3de3f61fb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide 20V, Positive-QTOF	splash10-0a4i-0910700000-b04ff3fff0b313f8a814	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide 40V, Positive-QTOF	splash10-0a4i-3900000000-03bc3545cfe61e8dbaf0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide 10V, Negative-QTOF	splash10-0a4i-0000900000-8d4514d89bfa3b8b1ace	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide 20V, Negative-QTOF	splash10-0a4i-0200900000-d4356660dbf56bc787cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide 40V, Negative-QTOF	splash10-0a4v-3924000000-381c8ed7516b0aab6212	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

5293625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918428

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 N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide (HMDB0248750)

MOL for HMDB0248750 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

3D MOL for HMDB0248750 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

3D SDF for HMDB0248750 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

3D-SDF for HMDB0248750 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

PDB for HMDB0248750 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

3D PDB for HMDB0248750 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

SMILES for HMDB0248750 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

INCHI for HMDB0248750 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

Structure for HMDB0248750 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

3D Structure for HMDB0248750 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra