4-benzyl-1H,2H,3H,4H,5H-pyrido[3,2-b]indol-2-one

• ChemBase ID: 624979
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: c12c([nH]c3c2cccc3)C(CC(=O)N1)Cc1ccccc1
• Canonical SMILES: O=C1CC(Cc2ccccc2)c2c(N1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H16N2O/c21-16-11-13(10-12-6-2-1-3-7-12)17-18(20-16)14-8-4-5-9-15(14)19-17/h1-9,13,19H,10-11H2,(H,20,21)
• InChIKey: YEXXBLNSVQRHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1H,2H,3H,4H,5H-pyrido[3,2-b]indol-2-one
• IUPAC Traditional name: 4-benzyl-1H,3H,4H,5H-pyrido[3,2-b]indol-2-one
• Synonyms: 4-benzyl-1,3,4,5-tetrahydro-2H-pyrido[3,2-b]indol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.386243
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.32282
• LogD (pH = 7.4): 3.3228157
• Log P: 3.32282
• Molar Refractivity: 84.4715 cm^3
• Polarizability: 33.019802 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.22
• LOG S: -3.97
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 2