N-[1-(1H-indol-3-yl)propan-2-yl]benzamide

• ChemBase ID: 203681
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccccc1)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H18N2O/c1-13(20-18(21)14-7-3-2-4-8-14)11-15-12-19-17-10-6-5-9-16(15)17/h2-10,12-13,19H,11H2,1H3,(H,20,21)
• InChIKey: XDMHUZMMHBTTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259591
• PubChem CID: 2913229

CALCULATED PROPERTIES

• Acid pKa: 15.060795
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.576033
• LogD (pH = 7.4): 3.5760336
• Log P: 3.5760336
• Molar Refractivity: 84.906 cm^3
• Polarizability: 33.5435 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds