N-(6-methoxypyridin-3-yl)-1-methyl-1H-indole-4-carboxamide

• ChemBase ID: 225307
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c12ccn(c2cccc1C(=O)Nc1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)NC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C16H15N3O2/c1-19-9-8-12-13(4-3-5-14(12)19)16(20)18-11-6-7-15(21-2)17-10-11/h3-10H,1-2H3,(H,18,20)
• InChIKey: NJDDZBYUJXITSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxypyridin-3-yl)-1-methyl-1H-indole-4-carboxamide
• IUPAC Traditional name: N-(6-methoxypyridin-3-yl)-1-methylindole-4-carboxamide

Database IDs

• PubChem SID: 164281217
• PubChem CID: 56763521

CALCULATED PROPERTIES

• Acid pKa: 10.857878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.606532
• LogD (pH = 7.4): 2.6065352
• Log P: 2.6066825
• Molar Refractivity: 82.1945 cm^3
• Polarizability: 31.53327 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds