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

• ChemBase ID: 224807
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O3/c1-21-11-17(24-2)16(22)9-15(21)18(23)19-8-7-12-10-20-14-6-4-3-5-13(12)14/h3-6,9-11,20H,7-8H2,1-2H3,(H,19,23)
• InChIKey: AFMZUBJPBVIJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280717
• PubChem CID: 52905334

CALCULATED PROPERTIES

• Acid pKa: 15.329839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.67904
• LogD (pH = 7.4): 1.6790587
• Log P: 1.6790589
• Molar Refractivity: 94.108 cm^3
• Polarizability: 35.83928 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds