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2DU

Summary
Name:{2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid
Formula:C19 H18 N2 O6 S
Formal charge:0
Formula weight:402.421 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid
OpenEye OEToolkits1.7.62-[5-methoxy-2-[(phenylmethyl)sulfonylcarbamoyl]indol-1-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(NC(=O)c2cc1cc(OC)ccc1n2CC(=O)O)Cc3ccccc3
InChIInChI1.03InChI=1S/C19H18N2O6S/c1-27-15-7-8-16-14(9-15)10-17(21(16)11-18(22)23)19(24)20-28(25,26)12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,24)(H,22,23)
InChIKeyInChI1.03YVDIPFZVZYBIQS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccccc3
SMILESCACTVS3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccccc3
SMILESOpenEye OEToolkits1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccccc3

224572

数据于2024-09-04公开中

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