2-[[1-[(E)-3-[2,3-bis(chloranyl)-4-methylsulfanyl-phenyl]prop-2-enoyl]piperidin-4-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid

Systemtic Name: 2-[[1-[(E)-3-[2,3-bis(chloranyl)-4-methylsulfanyl-phenyl]prop-2-enoyl]piperidin-4-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanyl-phenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: 2-[[[1-[(E)-3-[2,3-dichloro-4-(methylthio)phenyl]-1-oxoprop-2-enyl]-4-piperidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: 2-[[1-[(E)-3-[2,3-dichloro-4-(methylthio)phenyl]acryloyl]isonipecotoyl]amino]-3-(1H-indol-3-yl)propionic acid Formula: C27H27Cl2N3O4S MolecularWeight: 560.49198

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C(=C(C=C1)C=CC(=O)N2CCC(CC2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)Cl)Cl

Isomeric SMILES

CSC1=C(C(=C(C=C1)/C=C/C(=O)N2CCC(CC2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)Cl)Cl

InChI

InChI=1S/C27H27Cl2N3O4S/c1-37-22-8-6-16(24(28)25(22)29)7-9-23(33)32-12-10-17(11-13-32)26(34)31-21(27(35)36)14-18-15-30-20-5-3-2-4-19(18)20/h2-9,15,17,21,30H,10-14H2,1H3,(H,31,34)(H,35,36)/b9-7+