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511

Summary
Name:[1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid
Synonyms:2'-desmethyl-indomethacin
Formula:C18 H14 Cl N O4
Formal charge:0
Formula weight:343.761 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid
OpenEye OEToolkits1.7.62-[1-(4-chlorophenyl)carbonyl-5-methoxy-indol-3-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3)CC(=O)O
InChIInChI1.03InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
InChIKeyInChI1.03DHEMTWWLRLOBKI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3
SMILESCACTVS3.370COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1ccc2c(c1)c(cn2C(=O)c3ccc(cc3)Cl)CC(=O)O
SMILESOpenEye OEToolkits1.7.6COc1ccc2c(c1)c(cn2C(=O)c3ccc(cc3)Cl)CC(=O)O

218853

PDB entries from 2024-04-24

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