3-(1H-indol-3-yl)-N-(4-phenylbutan-2-yl)propanamide

• ChemBase ID: 218288
• Molecular Formular: C21H24N2O
• Molecular Mass: 320.42806
• Monoisotopic Mass: 320.1888634
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)CCc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O/c1-16(11-12-17-7-3-2-4-8-17)23-21(24)14-13-18-15-22-20-10-6-5-9-19(18)20/h2-10,15-16,22H,11-14H2,1H3,(H,23,24)
• InChIKey: BQKLEOBMFAGUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-(4-phenylbutan-2-yl)propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-(4-phenylbutan-2-yl)propanamide

Database IDs

• PubChem SID: 164274198
• PubChem CID: 16408261

CALCULATED PROPERTIES

• Acid pKa: 15.838346
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.4453354
• LogD (pH = 7.4): 4.4453363
• Log P: 4.4453363
• Molar Refractivity: 98.1594 cm^3
• Polarizability: 39.313076 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds