2-(7-methyl-1H-indol-3-yl)pyridine-3-carboxamide

• ChemBase ID: 474078
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c1(c2c(C(=O)N)cccn2)c[nH]c2c1cccc2C
• Canonical SMILES: NC(=O)c1cccnc1c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C15H13N3O/c1-9-4-2-5-10-12(8-18-13(9)10)14-11(15(16)19)6-3-7-17-14/h2-8,18H,1H3,(H2,16,19)
• InChIKey: NQNDCAOTLOGOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methyl-1H-indol-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(7-methyl-1H-indol-3-yl)pyridine-3-carboxamide
• Synonyms: 2-(7-methyl-1H-indol-3-yl)nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.64
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 2
• Log P: 1.88

JChem

• Molar Refractivity: 73.8714 cm^3
• Polarizability: 30.25974 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.025863
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2501764
• LogD (pH = 7.4): 2.2514565
• Log P: 2.2514727