N-[2-(1H-indol-3-ylformamido)ethyl]pyridine-3-carboxamide

• ChemBase ID: 220939
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H16N4O2/c22-16(12-4-3-7-18-10-12)19-8-9-20-17(23)14-11-21-15-6-2-1-5-13(14)15/h1-7,10-11,21H,8-9H2,(H,19,22)(H,20,23)
• InChIKey: KOSAYACMMPFIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-ylformamido)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-ylformamido)ethyl]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164276849
• PubChem CID: 42507038

CALCULATED PROPERTIES

• Acid pKa: 12.400342
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7995875
• LogD (pH = 7.4): 0.80462015
• Log P: 0.804689
• Molar Refractivity: 87.0268 cm^3
• Polarizability: 33.580235 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds