N-[2-(1H-indol-4-yl)pyridin-3-yl]-2-methylpropanamide

• ChemBase ID: 761394
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c1(c2c(NC(=O)C(C)C)cccn2)c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(C(C)C)Nc1cccnc1c1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H17N3O/c1-11(2)17(21)20-15-7-4-9-19-16(15)13-5-3-6-14-12(13)8-10-18-14/h3-11,18H,1-2H3,(H,20,21)
• InChIKey: ZITZJLZQVBCKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-4-yl)pyridin-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[2-(1H-indol-4-yl)pyridin-3-yl]-2-methylpropanamide
• Synonyms: N-[2-(1H-indol-4-yl)pyridin-3-yl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.293255
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3610528
• LogD (pH = 7.4): 3.3685417
• Log P: 3.3686435
• Molar Refractivity: 83.8162 cm^3
• Polarizability: 34.24829 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.39
• LOG S: -3.28
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3