N-(1H-indol-4-yl)-4-phenylbutanamide

• ChemBase ID: 225687
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: c12c(NC(=O)CCCc3ccccc3)cccc1[nH]cc2
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCCc1ccccc1
• InChI: InChI=1S/C18H18N2O/c21-18(11-4-8-14-6-2-1-3-7-14)20-17-10-5-9-16-15(17)12-13-19-16/h1-3,5-7,9-10,12-13,19H,4,8,11H2,(H,20,21)
• InChIKey: FBYIFUAQRCFCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-4-phenylbutanamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-4-phenylbutanamide

Database IDs

• PubChem SID: 164281597
• PubChem CID: 71753464

CALCULATED PROPERTIES

• Acid pKa: 13.264571
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.0331955
• LogD (pH = 7.4): 4.0331945
• Log P: 4.0331955
• Molar Refractivity: 85.9314 cm^3
• Polarizability: 33.763504 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