1-{2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 430775
• Molecular Formular: C25H21N3O2
• Molecular Mass: 395.45314
• Monoisotopic Mass: 395.16337693
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccccc1C(=O)C
• InChI: InChI=1S/C25H21N3O2/c1-16(29)17-8-2-3-10-20(17)25(30)28-15-13-19-18-9-4-5-11-21(18)27-23(19)24(28)22-12-6-7-14-26-22/h2-12,14,24,27H,13,15H2,1H3
• InChIKey: WUUJRUWBEXPGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}ethanone
• Synonyms: 1-(2-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.406762
• LogD (pH = 7.4): 3.41217
• Log P: 3.4122393
• Molar Refractivity: 115.8976 cm^3
• Polarizability: 45.199406 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -6.05
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3