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

• ChemBase ID: 219164
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C21H24N2O3/c1-25-19-9-7-15(13-20(19)26-2)11-12-22-21(24)10-8-16-14-23-18-6-4-3-5-17(16)18/h3-7,9,13-14,23H,8,10-12H2,1-2H3,(H,22,24)
• InChIKey: KMNGIMLPYMJDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275074
• PubChem CID: 16409081

CALCULATED PROPERTIES

• Acid pKa: 15.59239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2688498
• LogD (pH = 7.4): 3.26885
• Log P: 3.26885
• Molar Refractivity: 102.066 cm^3
• Polarizability: 40.589825 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds