methyl 2-[1-(diphenylmethyl)-3-(1H-indol-2-ylcarbonylamino)-4-propanethioyl-piperazin-2-yl]pyridine-3-carboxylate

Systemtic Name: methyl 2-[1-(diphenylmethyl)-3-(1H-indol-2-ylcarbonylamino)-4-propanethioyl-piperazin-2-yl]pyridine-3-carboxylate Openeye Name: methyl 2-[1-benzhydryl-3-(1H-indole-2-carbonylamino)-4-propanethioyl-piperazin-2-yl]pyridine-3-carboxylate CAS Name: 2-[1-(diphenylmethyl)-3-[[1H-indol-2-yl(oxo)methyl]amino]-4-(1-sulfanylidenepropyl)-2-piperazinyl]-3-pyridinecarboxylic acid methyl ester IUPAC Name: methyl 2-[1-benzhydryl-3-(1H-indole-2-carbonylamino)-4-propanethioylpiperazin-2-yl]pyridine-3-carboxylate Traditional Name: 2-[1-benzhydryl-3-(1H-indole-2-carbonylamino)-4-propanethioyl-piperazin-2-yl]nicotinic acid methyl ester Formula: C36H35N5O3S MolecularWeight: 617.7598

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=S)N1CCN(C(C1NC(=O)C2=CC3=CC=CC=C3N2)C4=C(C=CC=N4)C(=O)OC)C(C5=CC=CC=C5)C6=CC=CC=C6

Isomeric SMILES

CCC(=S)N1CCN(C(C1NC(=O)C2=CC3=CC=CC=C3N2)C4=C(C=CC=N4)C(=O)OC)C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C36H35N5O3S/c1-3-30(45)40-21-22-41(32(24-13-6-4-7-14-24)25-15-8-5-9-16-25)33(31-27(36(43)44-2)18-12-20-37-31)34(40)39-35(42)29-23-26-17-10-11-19-28(26)38-29/h4-20,23,32-34,38H,3,21-22H2,1-2H3,(H,39,42)