6-ethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 593679
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C19H21N3O2/c1-3-15-9-14(10-17(23)22-15)19(24)20-8-7-13-11-21-18-12(2)5-4-6-16(13)18/h4-6,9-11,21H,3,7-8H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: YYPJSGKNGNNJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.938052
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.21856
• LogD (pH = 7.4): 2.2184505
• Log P: 2.2185621
• Molar Refractivity: 96.6018 cm^3
• Polarizability: 36.923737 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.81
• LOG S: -3.1
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 5