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

• ChemBase ID: 222611
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C18H18N4O2/c1-22-15-7-3-2-5-13(15)11-16(22)18(24)21-10-9-20-17(23)14-6-4-8-19-12-14/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,24)
• InChIKey: KFFNOFIMYCODHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278521
• PubChem CID: 39378289

CALCULATED PROPERTIES

• Molar Refractivity: 91.801 cm^3
• Polarizability: 35.341278 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.826155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9432647
• LogD (pH = 7.4): 0.9483013
• Log P: 0.94836617

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds