3-[2-oxidanyl-2-oxidanylidene-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]-1-(phenylmethyl)indole-6-carboxylic acid

Systemtic Name: 3-[2-oxidanyl-2-oxidanylidene-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]-1-(phenylmethyl)indole-6-carboxylic acid Openeye Name: 1-benzyl-3-[2-hydroxy-2-oxo-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]indole-6-carboxylic acid CAS Name: 3-[2-hydroxy-2-oxo-1-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl]-1-(phenylmethyl)-6-indolecarboxylic acid IUPAC Name: 1-benzyl-3-[2-hydroxy-2-oxo-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]indole-6-carboxylic acid Traditional Name: 1-benzyl-3-[2-hydroxy-2-keto-1-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]ethyl]indole-6-carboxylic acid Formula: C27H27N5O4 MolecularWeight: 485.53438

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(C2=CN(C3=C2C=CC(=C3)C(=O)O)CC4=CC=CC=C4)C(=O)O)C5=NC=CC=N5

Isomeric SMILES

C1CN(CCN(C1)C(C2=CN(C3=C2C=CC(=C3)C(=O)O)CC4=CC=CC=C4)C(=O)O)C5=NC=CC=N5

InChI

InChI=1S/C27H27N5O4/c33-25(34)20-8-9-21-22(18-32(23(21)16-20)17-19-6-2-1-3-7-19)24(26(35)36)30-12-5-13-31(15-14-30)27-28-10-4-11-29-27/h1-4,6-11,16,18,24H,5,12-15,17H2,(H,33,34)(H,35,36)