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

• ChemBase ID: 478722
• Molecular Formular: C28H22N2O4
• Molecular Mass: 450.48528
• Monoisotopic Mass: 450.15795719
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2c(OC)cccc2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C28H22N2O4/c1-33-24-13-7-4-10-20(24)26-25-19(18-9-3-5-11-22(18)29-25)14-15-30(26)27(31)21-16-17-8-2-6-12-23(17)34-28(21)32/h2-13,16,26,29H,14-15H2,1H3
• InChIKey: UVIAGPLZNPTEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.420706
• LogD (pH = 7.4): 4.420706
• Log P: 4.420706
• Molar Refractivity: 128.8707 cm^3
• Polarizability: 50.4532 Å^3
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -5.55
• Polar Surface Area: 75.54 Å^2
• Rotatable Bonds: 2