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SF1

Summary
Name:1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID
Synonyms:SR145
Formula:C22 H16 Cl N O2 S
Formal charge:0
Formula weight:393.886 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-benzyl-5-chloro-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits1.5.05-chloro-1-(phenylmethyl)-3-phenylsulfanyl-indole-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1cc3c(cc1)n(c(c3Sc2ccccc2)C(=O)O)Cc4ccccc4
SMILES_CANONICALCACTVS3.341OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1Sc4ccccc4
SMILESCACTVS3.341OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1Sc4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl
InChIInChI1.03InChI=1S/C22H16ClNO2S/c23-16-11-12-19-18(13-16)21(27-17-9-5-2-6-10-17)20(22(25)26)24(19)14-15-7-3-1-4-8-15/h1-13H,14H2,(H,25,26)
InChIKeyInChI1.03RFESUVTWCSFPBG-UHFFFAOYSA-N

222624

数据于2024-07-17公开中

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