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

• ChemBase ID: 219160
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C20H22N2O3/c1-24-18-8-7-14(11-19(18)25-2)9-10-21-20(23)12-15-13-22-17-6-4-3-5-16(15)17/h3-8,11,13,22H,9-10,12H2,1-2H3,(H,21,23)
• InChIKey: XFGRVDMHOJQJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275070
• PubChem CID: 9246030

CALCULATED PROPERTIES

• Acid pKa: 15.47379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8242812
• LogD (pH = 7.4): 2.8242815
• Log P: 2.8242815
• Molar Refractivity: 97.465 cm^3
• Polarizability: 38.744022 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds