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

• ChemBase ID: 225979
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H18N4O3/c1-12-20(27)24(17-5-3-2-4-15(17)19(26)22-12)11-18(25)23-14-7-6-13-8-9-21-16(13)10-14/h2-10,12,21H,11H2,1H3,(H,22,26)(H,23,25)/t12-/m0/s1
• InChIKey: WVXXMJNSJKMIDT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281889
• PubChem CID: 71691972

CALCULATED PROPERTIES

• Acid pKa: 12.216792
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4304789
• LogD (pH = 7.4): 1.4304725
• Log P: 1.430479
• Molar Refractivity: 101.3952 cm^3
• Polarizability: 38.825703 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds