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

• ChemBase ID: 220661
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)NCCc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C21H24N2O3/c1-25-19-9-7-15(13-20(19)26-2)8-10-21(24)22-12-11-16-14-23-18-6-4-3-5-17(16)18/h3-7,9,13-14,23H,8,10-12H2,1-2H3,(H,22,24)
• InChIKey: BLKATVMLNKSEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276571
• PubChem CID: 42506675

CALCULATED PROPERTIES

• Acid pKa: 15.589906
• 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: 40.58986 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