N-(4-phenylbutan-2-yl)-1H-indole-3-carboxamide

• ChemBase ID: 217771
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: c1(C(=O)NC(CCc2ccccc2)C)c[nH]c2c1cccc2
• Canonical SMILES: CC(NC(=O)c1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C19H20N2O/c1-14(11-12-15-7-3-2-4-8-15)21-19(22)17-13-20-18-10-6-5-9-16(17)18/h2-10,13-14,20H,11-12H2,1H3,(H,21,22)
• InChIKey: PBNNWWVEXOIYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273681
• PubChem CID: 16407767

CALCULATED PROPERTIES

• Acid pKa: 12.412501
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.0206017
• LogD (pH = 7.4): 4.020598
• Log P: 4.020602
• Molar Refractivity: 89.507 cm^3
• Polarizability: 35.40111 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds