7-methyl-4-{2-oxo-2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}-2H-chromen-2-one

• ChemBase ID: 855208
• Molecular Formular: C28H23N3O3
• Molecular Mass: 449.50052
• Monoisotopic Mass: 449.17394161
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)Cc1c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H23N3O3/c1-17-9-10-19-18(16-26(33)34-24(19)14-17)15-25(32)31-13-11-21-20-6-2-3-7-22(20)30-27(21)28(31)23-8-4-5-12-29-23/h2-10,12,14,16,28,30H,11,13,15H2,1H3
• InChIKey: KMSZDGUKUUAADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-{2-oxo-2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}-2H-chromen-2-one
• IUPAC Traditional name: 7-methyl-4-{2-oxo-2-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}chromen-2-one
• Synonyms: 7-methyl-4-{2-oxo-2-[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]ethyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.1441765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9387841
• LogD (pH = 7.4): 3.9441962
• Log P: 3.9442656
• Molar Refractivity: 129.3188 cm^3
• Polarizability: 50.646923 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -6.59
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3