N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 222007
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H18N4O2/c1-22-12-15(14-6-2-3-7-16(14)22)18(24)21-10-9-20-17(23)13-5-4-8-19-11-13/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,24)
• InChIKey: HYHJBGSBEDXNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(1-methylindol-3-yl)formamido]ethyl}pyridine-3-carboxamide

Database IDs

• PubChem SID: 164277917
• PubChem CID: 39377531

CALCULATED PROPERTIES

• Acid pKa: 13.810238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0232636
• LogD (pH = 7.4): 1.0283002
• Log P: 1.028365
• Molar Refractivity: 91.9235 cm^3
• Polarizability: 35.341267 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds