N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide

• ChemBase ID: 223618
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(c[nH]c2c1cccc2)C(=O)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)C(=O)c2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C20H20N2O4/c1-25-17-8-7-13(11-18(17)26-2)9-10-21-20(24)19(23)15-12-22-16-6-4-3-5-14(15)16/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,24)
• InChIKey: ILGLDRVWVDDPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide

Database IDs

• PubChem SID: 164279528
• PubChem CID: 342168

CALCULATED PROPERTIES

• Acid pKa: 12.234648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7037747
• LogD (pH = 7.4): 2.7037687
• Log P: 2.7037747
• Molar Refractivity: 98.3551 cm^3
• Polarizability: 38.79008 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds