19H

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid

Created:2012-11-08
Last modified:  2013-01-04

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count47
Aromatic Bond Count16
2D diagram of 19H

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Chemical Component Summary

Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-1H-indole-2-carboxylic acid
FormulaC20 H19 Cl2 N O3
Molecular Weight392.276
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc3c(cc(OCCCc2c1ccc(Cl)cc1nc2C(=O)O)cc3C)C
SMILESCACTVS3.370Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(O)=O)cc(C)c1Cl
SMILESOpenEye OEToolkits1.7.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(cc3[nH]c2C(=O)O)Cl
Canonical SMILESCACTVS3.370 Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(O)=O)cc(C)c1Cl
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(cc3[nH]c2C(=O)O)Cl
InChIInChI1.03 InChI=1S/C20H19Cl2NO3/c1-11-8-14(9-12(2)18(11)22)26-7-3-4-16-15-6-5-13(21)10-17(15)23-19(16)20(24)25/h5-6,8-10,23H,3-4,7H2,1-2H3,(H,24,25)
InChIKeyInChI1.03 MCMWRWKXPXXZAS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2314209
PubChem 70680244
ChEMBL CHEMBL2314209