5-chloro-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 387556
• Molecular Formular: C23H20ClN3O2
• Molecular Mass: 405.8768
• Monoisotopic Mass: 405.12440458
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1cc(c(=O)[nH]c1)Cl)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2c[nH]c(=O)c(c2)Cl)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H20ClN3O2/c1-13-8-16(11-25-22(28)17-10-19(24)23(29)26-12-17)21-18(9-13)14(2)20(27-21)15-6-4-3-5-7-15/h3-10,12,27H,11H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: VYPVZOZJUQBJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.243545
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.9466693
• LogD (pH = 7.4): 3.9412665
• Log P: 3.9467392
• Molar Refractivity: 116.3499 cm^3
• Polarizability: 45.941616 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.09
• LOG S: -4.8
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4