3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2H-chromen-2-one

• ChemBase ID: 345148
• Molecular Formular: C26H19N3O3
• Molecular Mass: 421.44736
• Monoisotopic Mass: 421.14264148
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ncccc2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccccc2cc1C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H19N3O3/c30-25(19-15-16-7-1-4-11-22(16)32-26(19)31)29-14-12-18-17-8-2-3-9-20(17)28-23(18)24(29)21-10-5-6-13-27-21/h1-11,13,15,24,28H,12,14H2
• InChIKey: JOUUXXMMNJDBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5888884
• LogD (pH = 7.4): 3.5942965
• Log P: 3.5943658
• Molar Refractivity: 119.8035 cm^3
• Polarizability: 47.036457 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -6.31
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2