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

• ChemBase ID: 226189
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: n1(ccc2c1cccc2)CCNC(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)NCCn2ccc3c2cccc3)ccc1OC
• InChI: InChI=1S/C21H24N2O3/c1-25-19-9-7-16(15-20(19)26-2)8-10-21(24)22-12-14-23-13-11-17-5-3-4-6-18(17)23/h3-7,9,11,13,15H,8,10,12,14H2,1-2H3,(H,22,24)
• InChIKey: IWAQHZCWTKUSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282099
• PubChem CID: 71692156

CALCULATED PROPERTIES

• Acid pKa: 15.6864805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2811124
• LogD (pH = 7.4): 3.2811127
• Log P: 3.2811127
• Molar Refractivity: 101.6841 cm^3
• Polarizability: 40.59083 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds