N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 218442
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C20H22N2O3/c1-24-18-9-7-14(11-19(18)25-2)12-22-20(23)10-8-15-13-21-17-6-4-3-5-16(15)17/h3-7,9,11,13,21H,8,10,12H2,1-2H3,(H,22,23)
• InChIKey: ZCNJHNMCVHPTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide

Database IDs

• PubChem SID: 164274352
• PubChem CID: 4807061

CALCULATED PROPERTIES

• Acid pKa: 15.421845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9801886
• LogD (pH = 7.4): 2.9801888
• Log P: 2.9801888
• Molar Refractivity: 97.311 cm^3
• Polarizability: 38.74283 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