5-methoxy-1-methyl-N-(1-methyl-1H-indol-4-yl)-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 225781
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C17H17N3O3/c1-19-8-7-11-12(5-4-6-13(11)19)18-17(22)14-9-15(21)16(23-3)10-20(14)2/h4-10H,1-3H3,(H,18,22)
• InChIKey: HERNWHAUGDOAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-N-(1-methyl-1H-indol-4-yl)-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 5-methoxy-1-methyl-N-(1-methylindol-4-yl)-4-oxopyridine-2-carboxamide

Database IDs

• PubChem SID: 164281691
• PubChem CID: 71753553

CALCULATED PROPERTIES

• Acid pKa: 12.538702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.907169
• LogD (pH = 7.4): 1.9071661
• Log P: 1.9071691
• Molar Refractivity: 91.1955 cm^3
• Polarizability: 33.907784 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds