2-[(7-azanyl-1H-indol-3-yl)-(4-methylphenyl)sulfonyl-methyl]-4-(phenylmethyl)piperazine-1-carboxylic acid

Systemtic Name: 2-[(7-azanyl-1H-indol-3-yl)-(4-methylphenyl)sulfonyl-methyl]-4-(phenylmethyl)piperazine-1-carboxylic acid Openeye Name: 2-[(7-amino-1H-indol-3-yl)-(p-tolylsulfonyl)methyl]-4-benzyl-piperazine-1-carboxylic acid CAS Name: 2-[(7-amino-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethyl]-4-(phenylmethyl)-1-piperazinecarboxylic acid IUPAC Name: 2-[(7-amino-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethyl]-4-benzylpiperazine-1-carboxylic acid Traditional Name: 2-[(7-amino-1H-indol-3-yl)-tosyl-methyl]-4-benzyl-piperazine-1-carboxylic acid Formula: C28H30N4O4S MolecularWeight: 518.6272

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C(C2CN(CCN2C(=O)O)CC3=CC=CC=C3)C4=CNC5=C4C=CC=C5N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C(C2CN(CCN2C(=O)O)CC3=CC=CC=C3)C4=CNC5=C4C=CC=C5N

InChI

InChI=1S/C28H30N4O4S/c1-19-10-12-21(13-11-19)37(35,36)27(23-16-30-26-22(23)8-5-9-24(26)29)25-18-31(14-15-32(25)28(33)34)17-20-6-3-2-4-7-20/h2-13,16,25,27,30H,14-15,17-18,29H2,1H3,(H,33,34)