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

• ChemBase ID: 696178
• Molecular Formular: C27H21FN2O2
• Molecular Mass: 424.4662432
• Monoisotopic Mass: 424.15870614
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1c(=O)c2c(oc1)cccc2
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C27H21FN2O2/c28-22-10-4-1-8-20(22)26-25-19(18-7-2-5-11-23(18)29-25)13-14-30(26)15-17-16-32-24-12-6-3-9-21(24)27(17)31/h1-12,16,26,29H,13-15H2
• InChIKey: UNYHMGIPLDDNRH-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}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}chromen-4-one
• Synonyms: 3-{[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.26934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.155197
• LogD (pH = 7.4): 5.2024364
• Log P: 5.2030735
• Molar Refractivity: 122.5321 cm^3
• Polarizability: 47.74253 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.96
• LOG S: -5.48
• Polar Surface Area: 49.24 Å^2
• Rotatable Bonds: 3