N-[2-(1H-indol-3-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 225240
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N3O3/c1-23-16-10-20-14(8-15(16)21)17(22)18-7-6-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-10,19H,6-7H2,1H3,(H,18,22)(H,20,21)
• InChIKey: RIZUJOQWQNZXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide

Database IDs

• PubChem SID: 164281150
• PubChem CID: 27448387

CALCULATED PROPERTIES

• Acid pKa: 7.4758487
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2915273
• LogD (pH = 7.4): 1.0481832
• Log P: 1.296011
• Molar Refractivity: 88.8133 cm^3
• Polarizability: 33.997078 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds