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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:31:42 UTC

Update Date

2021-09-26 23:13:57 UTC

HMDB ID

HMDB0257517

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline

Description

6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review a significant number of articles have been published on 6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline 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


  Mrv1652309112120322D          

 28 31  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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    0.6979    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -2.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -2.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -3.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -4.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -4.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 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
 22 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END

HMDB0257517
     RDKit          3D
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline
 47 50  0  0  0  0  0  0  0  0999 V2000
   -7.3106    1.3430   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858    0.6087   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252   -0.2250    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -0.9041    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091   -0.7405    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    0.0841   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787    0.7451   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    1.8006   -2.8769 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -1.5082    0.6632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -1.3103    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -2.3178    1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -0.1094    0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    0.1188    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    1.2496   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.5379    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    0.6902    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.9858    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    0.5599   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -0.1290   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -0.5238   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356   -0.2315   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985    0.4507   -1.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    0.8490   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    1.5955    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -0.3974    1.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -0.6731    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -2.6439    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -1.8777    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0454    2.2779   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947    0.7305   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9719    1.6092   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700   -0.3347    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.1995   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    0.6594    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    1.8736   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    2.3965   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.3789   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -1.0678   -3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541   -0.5252   -2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    1.8753    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    1.0119    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    2.5538    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.5661    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -3.3234    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -3.1462    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004   -2.5100    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -1.3628    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  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
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  2  0
  9 27  1  0
 27 28  1  0
  7  2  1  0
 26 13  1  0
 28  4  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
M  END


  Mrv1652309112120322D          

 28 31  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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    0.6979    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -2.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -2.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -3.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -4.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -4.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 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
 22 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257517

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(Cl)C=C2N(CCC2=C1)C(=O)NC1=CN=C(OC2=C(C)N=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)

> <INCHI_KEY>
GIUZEIJUFOPTMR-UHFFFAOYSA-N

> <FORMULA>
C21H19ClN4O2

> <MOLECULAR_WEIGHT>
394.86

> <EXACT_MASS>
394.1196536

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.56750528150955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-5-methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-2,3-dihydro-1H-indole-1-carboxamide

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.930845829666667

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.020129052340822

> <JCHEM_PKA_STRONGEST_BASIC>
5.4430204715413675

> <JCHEM_POLAR_SURFACE_AREA>
67.35000000000001

> <JCHEM_REFRACTIVITY>
109.15630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-5-methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-2,3-dihydroindole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257517
     RDKit          3D
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline
 47 50  0  0  0  0  0  0  0  0999 V2000
   -7.3106    1.3430   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858    0.6087   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252   -0.2250    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -0.9041    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091   -0.7405    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    0.0841   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787    0.7451   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    1.8006   -2.8769 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -1.5082    0.6632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -1.3103    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -2.3178    1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -0.1094    0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    0.1188    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    1.2496   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.5379    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    0.6902    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.9858    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    0.5599   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -0.1290   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -0.5238   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356   -0.2315   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985    0.4507   -1.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    0.8490   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    1.5955    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -0.3974    1.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -0.6731    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -2.6439    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -1.8777    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0454    2.2779   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947    0.7305   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9719    1.6092   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700   -0.3347    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.1995   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    0.6594    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    1.8736   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    2.3965   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.3789   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -1.0678   -3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541   -0.5252   -2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    1.8753    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    1.0119    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    2.5538    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.5661    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -3.3234    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -3.1462    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004   -2.5100    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -1.3628    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  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
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  2  0
  9 27  1  0
 27 28  1  0
  7  2  1  0
 26 13  1  0
 28  4  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  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       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.143  -0.188   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.680  -1.012   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.235  -3.621   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.759  -5.086   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.253  -5.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.222  -4.262   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.777  -6.871   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.730  -7.191   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.206  -8.655   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.712  -8.976   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.742  -7.831   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.267  -6.367   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.760  -6.046   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.175  -9.800   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0       7.591   1.303   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   22                                                            
CONECT   28    3                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0257517
HETATM    1  C1  UNL     1      -7.311   1.343  -1.297  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.086   0.609  -0.824  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.125  -0.225   0.273  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.019  -0.904   0.721  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.809  -0.741   0.036  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.733   0.084  -1.067  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.879   0.745  -1.476  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -4.803   1.801  -2.877  1.00  0.00          CL  
HETATM    9  N1  UNL     1      -2.806  -1.508   0.663  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.405  -1.310   0.814  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.782  -2.318   1.309  1.00  0.00           O  
HETATM   12  N2  UNL     1      -0.749  -0.109   0.455  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.624   0.119   0.587  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.182   1.250  -0.028  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.519   1.538   0.076  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.318   0.690   0.803  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.675   0.986   0.907  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.504   0.560  -0.118  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.006  -0.129  -1.190  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.891  -0.524  -2.177  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.236  -0.231  -2.082  1.00  0.00           C  
HETATM   22  N3  UNL     1       7.699   0.451  -1.010  1.00  0.00           N  
HETATM   23  C17 UNL     1       6.867   0.849  -0.034  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.344   1.596   1.147  1.00  0.00           C  
HETATM   25  N4  UNL     1       2.806  -0.397   1.400  1.00  0.00           N  
HETATM   26  C19 UNL     1       1.468  -0.673   1.287  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.542  -2.644   1.244  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.727  -1.878   1.826  1.00  0.00           C  
HETATM   29  H1  UNL     1      -7.045   2.278  -1.820  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.895   0.730  -2.013  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.972   1.609  -0.449  1.00  0.00           H  
HETATM   32  H4  UNL     1      -7.070  -0.335   0.787  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.800   0.200  -1.611  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.389   0.659   0.081  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.489   1.874  -0.587  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.959   2.397  -0.387  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.951  -0.379  -1.302  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.558  -1.068  -3.043  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.954  -0.525  -2.835  1.00  0.00           H  
HETATM   40  H12 UNL     1       8.408   1.875   1.008  1.00  0.00           H  
HETATM   41  H13 UNL     1       7.282   1.012   2.085  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.794   2.554   1.278  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.157  -1.566   1.813  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.826  -3.323   0.431  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.960  -3.146   2.035  1.00  0.00           H  
HETATM   46  H18 UNL     1      -5.600  -2.510   1.982  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.357  -1.363   2.737  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    7
CONECT    3    4   32
CONECT    4    5    5   28
CONECT    5    6    9
CONECT    6    7    7   33
CONECT    7    8
CONECT    9   10   27
CONECT   10   11   11   12
CONECT   12   13   34
CONECT   13   14   14   26
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   25
CONECT   17   18
CONECT   18   19   19   23
CONECT   19   20   37
CONECT   20   21   21   38
CONECT   21   22   39
CONECT   22   23   23
CONECT   23   24
CONECT   24   40   41   42
CONECT   25   26   26
CONECT   26   43
CONECT   27   28   44   45
CONECT   28   46   47
END

HMDB0257517
     RDKit          3D
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline
 47 50  0  0  0  0  0  0  0  0999 V2000
   -7.3106    1.3430   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858    0.6087   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252   -0.2250    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -0.9041    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091   -0.7405    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    0.0841   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787    0.7451   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    1.8006   -2.8769 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -1.5082    0.6632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -1.3103    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -2.3178    1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -0.1094    0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    0.1188    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    1.2496   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.5379    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    0.6902    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.9858    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    0.5599   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -0.1290   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -0.5238   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356   -0.2315   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985    0.4507   -1.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    0.8490   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    1.5955    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -0.3974    1.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -0.6731    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -2.6439    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -1.8777    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0454    2.2779   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947    0.7305   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9719    1.6092   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700   -0.3347    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.1995   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    0.6594    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    1.8736   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    2.3965   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.3789   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -1.0678   -3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541   -0.5252   -2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    1.8753    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    1.0119    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    2.5538    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.5661    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -3.3234    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -3.1462    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004   -2.5100    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -1.3628    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  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
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  2  0
  9 27  1  0
 27 28  1  0
  7  2  1  0
 26 13  1  0
 28  4  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Chloro-5-methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-2,3-dihydro-1H-indole-1-carboximidate	HMDB

Chemical Formula

C₂₁H₁₉ClN₄O₂

Average Molecular Weight

394.86

Monoisotopic Molecular Weight

394.1196536

IUPAC Name

6-chloro-5-methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-2,3-dihydro-1H-indole-1-carboxamide

Traditional Name

6-chloro-5-methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-2,3-dihydroindole-1-carboxamide

CAS Registry Number

Not Available

SMILES

CC1=C(Cl)C=C2N(CCC2=C1)C(=O)NC1=CN=C(OC2=C(C)N=CC=C2)C=C1

InChI Identifier

InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)

InChI Key

GIUZEIJUFOPTMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Diaryl ether
Methylpyridine
Aryl chloride
Aryl halide
Pyridine
Benzenoid
Heteroaromatic compound
Urea
Ether
Azacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic nitrogen 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	3.86	ALOGPS
logP	3.93	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.02	ChemAxon
pKa (Strongest Basic)	5.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	109.16 m³·mol⁻¹	ChemAxon
Polarizability	41.57 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]+	190.693	30932474
DeepCCS	[M-H]-	188.335	30932474
DeepCCS	[M-2H]-	221.919	30932474
DeepCCS	[M+Na]+	197.148	30932474
AllCCS	[M+H]+	194.0	32859911
AllCCS	[M+H-H2O]+	191.3	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	191.1	32859911
AllCCS	[M+HCOO]-	190.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline	CC1=C(Cl)C=C2N(CCC2=C1)C(=O)NC1=CN=C(OC2=C(C)N=CC=C2)C=C1	4544.5	Standard polar	33892256
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline	CC1=C(Cl)C=C2N(CCC2=C1)C(=O)NC1=CN=C(OC2=C(C)N=CC=C2)C=C1	3597.2	Standard non polar	33892256
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline	CC1=C(Cl)C=C2N(CCC2=C1)C(=O)NC1=CN=C(OC2=C(C)N=CC=C2)C=C1	3742.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline,1TMS,isomer #1	CC1=CC2=C(C=C1Cl)N(C(=O)N(C1=CC=C(OC3=CC=CN=C3C)N=C1)[Si](C)(C)C)CC2	3306.5	Semi standard non polar	33892256
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline,1TMS,isomer #1	CC1=CC2=C(C=C1Cl)N(C(=O)N(C1=CC=C(OC3=CC=CN=C3C)N=C1)[Si](C)(C)C)CC2	3107.7	Standard non polar	33892256
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline,1TMS,isomer #1	CC1=CC2=C(C=C1Cl)N(C(=O)N(C1=CC=C(OC3=CC=CN=C3C)N=C1)[Si](C)(C)C)CC2	4456.3	Standard polar	33892256
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline,1TBDMS,isomer #1	CC1=CC2=C(C=C1Cl)N(C(=O)N(C1=CC=C(OC3=CC=CN=C3C)N=C1)[Si](C)(C)C(C)(C)C)CC2	3501.6	Semi standard non polar	33892256
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline,1TBDMS,isomer #1	CC1=CC2=C(C=C1Cl)N(C(=O)N(C1=CC=C(OC3=CC=CN=C3C)N=C1)[Si](C)(C)C(C)(C)C)CC2	3352.3	Standard non polar	33892256
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline,1TBDMS,isomer #1	CC1=CC2=C(C=C1Cl)N(C(=O)N(C1=CC=C(OC3=CC=CN=C3C)N=C1)[Si](C)(C)C(C)(C)C)CC2	4489.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uy3-2961000000-21ccb67dca617cc9639b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

2878619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3644637

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 6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline (HMDB0257517)

MOL for HMDB0257517 (6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline)

3D MOL for HMDB0257517 (6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline)

3D SDF for HMDB0257517 (6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline)

3D-SDF for HMDB0257517 (6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline)

PDB for HMDB0257517 (6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline)

3D PDB for HMDB0257517 (6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline)

SMILES for HMDB0257517 (6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline)

INCHI for HMDB0257517 (6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline)

Structure for HMDB0257517 (6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline)

3D Structure for HMDB0257517 (6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra