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

• ChemBase ID: 222065
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H18N4O2/c1-22-12-14(13-6-2-3-8-16(13)22)17(23)20-10-11-21-18(24)15-7-4-5-9-19-15/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: XRSOGWWUZXAZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277975
• PubChem CID: 39377615

CALCULATED PROPERTIES

• Acid pKa: 14.469223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4141978
• LogD (pH = 7.4): 1.4142151
• Log P: 1.4142153
• Molar Refractivity: 91.5515 cm^3
• Polarizability: 35.346233 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