4-chloro-2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-indole

• ChemBase ID: 608166
• Molecular Formular: C17H17ClN4O
• Molecular Mass: 328.79608
• Monoisotopic Mass: 328.10908886
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2Cl)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H17ClN4O/c1-20-15-5-2-4-14(18)13(15)8-16(20)17(23)21-6-3-7-22-11-19-9-12(22)10-21/h2,4-5,8-9,11H,3,6-7,10H2,1H3
• InChIKey: IJDWGDIMTARCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-indole
• IUPAC Traditional name: 4-chloro-2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-methylindole
• Synonyms: 8-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2807411
• LogD (pH = 7.4): 1.7233698
• Log P: 1.7558372
• Molar Refractivity: 90.8333 cm^3
• Polarizability: 35.047024 Å^3
• Polar Surface Area: 43.06 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 0
• Log P: 0.53
• LOG S: -2.05
• Polar Surface Area: 43.06 Å^2