N-[1-(1H-indol-3-yl)propan-2-yl]pyridine-4-carboxamide

• ChemBase ID: 203052
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccncc1)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)c1ccncc1
• InChI: InChI=1S/C17H17N3O/c1-12(20-17(21)13-6-8-18-9-7-13)10-14-11-19-16-5-3-2-4-15(14)16/h2-9,11-12,19H,10H2,1H3,(H,20,21)
• InChIKey: KHEWHVOHEMGCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-indol-3-yl)propan-2-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[1-(1H-indol-3-yl)propan-2-yl]pyridine-4-carboxamide

Database IDs

• PubChem SID: 164258962
• PubChem CID: 3677874

CALCULATED PROPERTIES

• Acid pKa: 14.268005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3552432
• LogD (pH = 7.4): 2.3583217
• Log P: 2.358361
• Molar Refractivity: 82.7491 cm^3
• Polarizability: 32.610443 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds