7-fluoro-2-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}quinoline

• ChemBase ID: 658619
• Molecular Formular: C22H18FN3O
• Molecular Mass: 359.3962232
• Monoisotopic Mass: 359.14339043
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)C2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C22H18FN3O/c1-13-10-18(16-7-6-14(23)11-20(16)24-13)22(27)26-9-8-17-15-4-2-3-5-19(15)25-21(17)12-26/h2-7,10-11,25H,8-9,12H2,1H3
• InChIKey: CTQJXDKLRDJAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}quinoline
• IUPAC Traditional name: 7-fluoro-2-methyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}quinoline
• Synonyms: 2-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4849708
• LogD (pH = 7.4): 3.4860756
• Log P: 3.4860897
• Molar Refractivity: 102.5452 cm^3
• Polarizability: 40.798244 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.98
• LOG S: -5.48
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1