1-[(2S)-2-[(5-chloranyl-1-methyl-indol-2-yl)carbonylamino]-3-methyl-butanoyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(2S)-2-[(5-chloranyl-1-methyl-indol-2-yl)carbonylamino]-3-methyl-butanoyl]piperidine-4-carboxylic acid Openeye Name: 1-[(2S)-2-[(5-chloro-1-methyl-indole-2-carbonyl)amino]-3-methyl-butanoyl]piperidine-4-carboxylic acid CAS Name: 1-[(2S)-2-[[(5-chloro-1-methyl-2-indolyl)-oxomethyl]amino]-3-methyl-1-oxobutyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid Traditional Name: 1-[(2S)-2-[(5-chloro-1-methyl-indole-2-carbonyl)amino]-3-methyl-butanoyl]isonipecotic acid Formula: C21H26ClN3O4 MolecularWeight: 419.90184

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)N1CCC(CC1)C(=O)O)NC(=O)C2=CC3=C(N2C)C=CC(=C3)Cl

Isomeric SMILES

CC(C)[C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)C2=CC3=C(N2C)C=CC(=C3)Cl

InChI

InChI=1S/C21H26ClN3O4/c1-12(2)18(20(27)25-8-6-13(7-9-25)21(28)29)23-19(26)17-11-14-10-15(22)4-5-16(14)24(17)3/h4-5,10-13,18H,6-9H2,1-3H3,(H,23,26)(H,28,29)/t18-/m0/s1