1-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 462972
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(=O)n(cc1)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C18H17N3O2/c1-20-8-6-12(10-17(20)22)18(23)21-9-7-14-13-4-2-3-5-15(13)19-16(14)11-21/h2-6,8,10,19H,7,9,11H2,1H3
• InChIKey: UWJOJKXBAVFOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-methyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridin-2-one
• Synonyms: 1-methyl-4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0991255
• LogD (pH = 7.4): 1.0991261
• Log P: 1.0991261
• Molar Refractivity: 89.443 cm^3
• Polarizability: 34.420845 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.7
• LOG S: -2.04
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 1