3-{[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 704906
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OCC)cccc1)Cc1c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C29H27N3O2/c1-2-34-26-14-8-5-11-23(26)28-27-22(21-10-4-7-13-25(21)30-27)15-16-32(28)18-20-17-19-9-3-6-12-24(19)31-29(20)33/h3-14,17,28,30H,2,15-16,18H2,1H3,(H,31,33)
• InChIKey: VXJXYIRODCIZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[1-(2-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[1-(2-ethoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.554622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.474706
• LogD (pH = 7.4): 5.164984
• Log P: 5.18717
• Molar Refractivity: 137.5186 cm^3
• Polarizability: 53.04871 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.7
• LOG S: -5.94
• Polar Surface Area: 61.12 Å^2
• Rotatable Bonds: 3