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

• ChemBase ID: 218560
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)CCCc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O/c1-17(14-15-18-8-3-2-4-9-18)24-22(25)13-7-10-19-16-23-21-12-6-5-11-20(19)21/h2-6,8-9,11-12,16-17,23H,7,10,13-15H2,1H3,(H,24,25)
• InChIKey: FZGQHQPMUPDUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274470
• PubChem CID: 16408517

CALCULATED PROPERTIES

• Acid pKa: 15.856747
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.8899035
• LogD (pH = 7.4): 4.889905
• Log P: 4.889905
• Molar Refractivity: 102.7604 cm^3
• Polarizability: 41.160122 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds