2-acetyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

• ChemBase ID: 218679
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)c1c(C(=O)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1ccccc1C(=O)C)c[nH]2
• InChI: InChI=1S/C20H20N2O3/c1-13(23)16-5-3-4-6-17(16)20(24)21-10-9-14-12-22-19-8-7-15(25-2)11-18(14)19/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,24)
• InChIKey: BTYAHVWGQWTIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 2-acetyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

Database IDs

• PubChem SID: 164274589
• PubChem CID: 16408631

CALCULATED PROPERTIES

• Acid pKa: 14.134071
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5594347
• LogD (pH = 7.4): 2.5594347
• Log P: 2.5594347
• Molar Refractivity: 97.3532 cm^3
• Polarizability: 37.89558 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds