2-(2H-1,3-benzodioxole-5-carbonyl)-1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 364225
• Molecular Formular: C25H19FN2O3
• Molecular Mass: 414.4283632
• Monoisotopic Mass: 414.1379707
• SMILES: c12C(N(C(=O)c3cc4c(OCO4)cc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H19FN2O3/c26-19-7-3-1-6-18(19)24-23-17(16-5-2-4-8-20(16)27-23)11-12-28(24)25(29)15-9-10-21-22(13-15)31-14-30-21/h1-10,13,24,27H,11-12,14H2
• InChIKey: JKPQFBZWDFPFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxole-5-carbonyl)-1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxole-5-carbonyl)-1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2-(1,3-benzodioxol-5-ylcarbonyl)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6045384
• LogD (pH = 7.4): 4.6045384
• Log P: 4.6045384
• Molar Refractivity: 114.0821 cm^3
• Polarizability: 44.445515 Å^3
• Polar Surface Area: 54.56 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: 4.58
• LOG S: -5.49
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 2