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XB0

Summary
Name:3-[(1~{S})-1-phenylethoxy]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
Formula:C20 H21 N O3
Formal charge:0
Formula weight:323.386 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[(1~{S})-1-phenylethoxy]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C20H21NO3/c1-12(2)15-10-7-11-16-17(15)21-18(20(22)23)19(16)24-13(3)14-8-5-4-6-9-14/h4-13,21H,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyInChI1.06RUGCETAGWUDNRQ-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2O[C@@H](C)c3ccccc3
SMILESCACTVS3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2O[CH](C)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H](c1ccccc1)Oc2c3cccc(c3[nH]c2C(=O)O)C(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)c1cccc2c1[nH]c(c2OC(C)c3ccccc3)C(=O)O

223790

PDB entries from 2024-08-14

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