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

• ChemBase ID: 832410
• Molecular Formular: C27H19FN2O3
• Molecular Mass: 438.4497632
• Monoisotopic Mass: 438.1379707
• SMILES: c12C(N(C(=O)c3cc(=O)c4c(o3)cccc4)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C27H19FN2O3/c28-20-10-4-1-8-18(20)26-25-17(16-7-2-5-11-21(16)29-25)13-14-30(26)27(32)24-15-22(31)19-9-3-6-12-23(19)33-24/h1-12,15,26,29H,13-14H2
• InChIKey: PCRFZDRKCQQXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.029365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6475835
• LogD (pH = 7.4): 4.6475835
• Log P: 4.6475835
• Molar Refractivity: 123.5944 cm^3
• Polarizability: 47.4825 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.15
• LOG S: -6.77
• Polar Surface Area: 66.31 Å^2
• Rotatable Bonds: 2