7-fluoro-N,2-dimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]quinoline-4-carboxamide

• ChemBase ID: 739948
• Molecular Formular: C22H20FN3O
• Molecular Mass: 361.4121032
• Monoisotopic Mass: 361.1590405
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)c1c2c(nc(c1)C)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1[nH]c2c(c1C)cccc2)C)C
• InChI: InChI=1S/C22H20FN3O/c1-13-10-18(17-9-8-15(23)11-20(17)24-13)22(27)26(3)12-21-14(2)16-6-4-5-7-19(16)25-21/h4-11,25H,12H2,1-3H3
• InChIKey: NHEPFORZBZAZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N,2-dimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]quinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-N,2-dimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]quinoline-4-carboxamide
• Synonyms: 7-fluoro-N,2-dimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.75626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9584842
• LogD (pH = 7.4): 3.9596083
• Log P: 3.9596226
• Molar Refractivity: 104.2768 cm^3
• Polarizability: 41.45739 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.33
• LOG S: -5.79
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3