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

• ChemBase ID: 218731
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(c(NC(=O)C)cccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1ccccc1NC(=O)C)c[nH]2
• InChI: InChI=1S/C20H21N3O3/c1-13(24)23-19-6-4-3-5-16(19)20(25)21-10-9-14-12-22-18-8-7-15(26-2)11-17(14)18/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: CWARRHVQLHDWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274641
• PubChem CID: 16408682

CALCULATED PROPERTIES

• Acid pKa: 12.770023
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8894975
• LogD (pH = 7.4): 2.8894958
• Log P: 2.8894975
• Molar Refractivity: 101.8134 cm^3
• Polarizability: 39.033813 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds