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8IL

Summary
Name:2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
Formula:C18 H15 F3 N2 O2
Formal charge:0
Formula weight:348.319 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
OpenEye OEToolkits2.0.72-[2-(1~{H}-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O
InChIInChI1.03InChI=1S/C18H15F3N2O2/c19-18(20,21)12-5-6-16(14(9-12)17(24)25)22-8-7-11-10-23-15-4-2-1-3-13(11)15/h1-6,9-10,22-23H,7-8H2,(H,24,25)
InChIKeyInChI1.03RWKMHYNDBBVNAX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)C(F)(F)F
SMILESCACTVS3.385OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)C(F)(F)F

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PDB entries from 2024-07-10

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