3-(4-tert-butylphenyl)-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid

Systemtic Name: 3-(4-tert-butylphenyl)-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid Openeye Name: 3-(4-tert-butylphenyl)-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid CAS Name: 3-(4-tert-butylphenyl)-1-[[3-(4-methylsulfonyl-1-piperazinyl)phenyl]methyl]-2-indolecarboxylic acid IUPAC Name: 3-(4-tert-butylphenyl)-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid Traditional Name: 3-(4-tert-butylphenyl)-1-[3-(4-mesylpiperazino)benzyl]indole-2-carboxylic acid Formula: C31H35N3O4S MolecularWeight: 545.6923

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=C(N(C3=CC=CC=C32)CC4=CC(=CC=C4)N5CCN(CC5)S(=O)(=O)C)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=C(N(C3=CC=CC=C32)CC4=CC(=CC=C4)N5CCN(CC5)S(=O)(=O)C)C(=O)O

InChI

InChI=1S/C31H35N3O4S/c1-31(2,3)24-14-12-23(13-15-24)28-26-10-5-6-11-27(26)34(29(28)30(35)36)21-22-8-7-9-25(20-22)32-16-18-33(19-17-32)39(4,37)38/h5-15,20H,16-19,21H2,1-4H3,(H,35,36)