2-[(3S)-2,5-dioxo-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]-N-(1H-indol-6-yl)acetamide

• ChemBase ID: 226203
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)CC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H22N4O3/c1-13(2)20-22(29)26(18-6-4-3-5-16(18)21(28)25-20)12-19(27)24-15-8-7-14-9-10-23-17(14)11-15/h3-11,13,20,23H,12H2,1-2H3,(H,24,27)(H,25,28)/t20-/m0/s1
• InChIKey: CXGCLEVBCVPIJV-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-2,5-dioxo-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]-N-(1H-indol-6-yl)acetamide
• IUPAC Traditional name: N-(1H-indol-6-yl)-2-[(3S)-3-isopropyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

Database IDs

• PubChem SID: 164282113
• PubChem CID: 71692169

CALCULATED PROPERTIES

• Acid pKa: 12.216735
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.317974
• LogD (pH = 7.4): 2.3179677
• Log P: 2.3179743
• Molar Refractivity: 110.3908 cm^3
• Polarizability: 42.50783 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds