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

• ChemBase ID: 217858
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)c1cc(NC(=O)C)ccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cccc(c1)NC(=O)C)c[nH]2
• InChI: InChI=1S/C20H21N3O3/c1-13(24)23-16-5-3-4-14(10-16)20(25)21-9-8-15-12-22-19-7-6-17(26-2)11-18(15)19/h3-7,10-12,22H,8-9H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: LTLFGLGLWAWVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273768
• PubChem CID: 16407849

CALCULATED PROPERTIES

• Acid pKa: 13.909449
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2394974
• LogD (pH = 7.4): 2.2394974
• Log P: 2.2394977
• Molar Refractivity: 101.8134 cm^3
• Polarizability: 39.032116 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