2-[4-[[3-methylsulfanyl-6-(2-phenylbutanoylamino)-2-propyl-indol-1-yl]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[3-methylsulfanyl-6-(2-phenylbutanoylamino)-2-propyl-indol-1-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[3-methylsulfanyl-6-(2-phenylbutanoylamino)-2-propyl-indol-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[3-(methylthio)-6-[(1-oxo-2-phenylbutyl)amino]-2-propyl-1-indolyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[3-methylsulfanyl-6-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[3-(methylthio)-6-(2-phenylbutanoylamino)-2-propyl-indol-1-yl]methyl]phenyl]benzoic acid Formula: C36H36N2O3S MolecularWeight: 576.74764

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2)NC(=O)C(CC)C5=CC=CC=C5)SC

Isomeric SMILES

CCCC1=C(C2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2)NC(=O)C(CC)C5=CC=CC=C5)SC

InChI

InChI=1S/C36H36N2O3S/c1-4-11-32-34(42-3)31-21-20-27(37-35(39)28(5-2)25-12-7-6-8-13-25)22-33(31)38(32)23-24-16-18-26(19-17-24)29-14-9-10-15-30(29)36(40)41/h6-10,12-22,28H,4-5,11,23H2,1-3H3,(H,37,39)(H,40,41)