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

• ChemBase ID: 452021
• Molecular Formular: C27H22FN3O
• Molecular Mass: 423.4814832
• Monoisotopic Mass: 423.17469056
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C27H22FN3O/c28-22-10-4-2-9-21(22)26-25-20(19-8-3-6-12-24(19)29-25)13-14-31(26)16-18-15-17-7-1-5-11-23(17)30-27(18)32/h1-12,15,26,29H,13-14,16H2,(H,30,32)
• InChIKey: ILPWHOJWGPNOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.554621
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.643019
• LogD (pH = 7.4): 5.119533
• Log P: 5.130735
• Molar Refractivity: 126.5232 cm^3
• Polarizability: 48.29667 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.39
• LOG S: -5.66
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 3