5-chloro-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 690754
• Molecular Formular: C17H16ClN3O2
• Molecular Mass: 329.78084
• Monoisotopic Mass: 329.09310445
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C17H16ClN3O2/c1-20(17(23)14-10-13(18)11-19-16(14)22)8-9-21-7-6-12-4-2-3-5-15(12)21/h2-7,10-11H,8-9H2,1H3,(H,19,22)
• InChIKey: KNFRTEXJQHTHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.237329
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8771993
• LogD (pH = 7.4): 1.8717189
• Log P: 1.8772699
• Molar Refractivity: 90.5236 cm^3
• Polarizability: 35.13548 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.0
• LOG S: -2.46
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 4