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

• ChemBase ID: 218036
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N2O2/c1-24-17-9-6-15(7-10-17)12-13-21-20(23)11-8-16-14-22-19-5-3-2-4-18(16)19/h2-7,9-10,14,22H,8,11-13H2,1H3,(H,21,23)
• InChIKey: FRQALDYNPBVNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273946
• PubChem CID: 2525309

CALCULATED PROPERTIES

• Acid pKa: 15.718929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.426521
• LogD (pH = 7.4): 3.4265213
• Log P: 3.4265213
• Molar Refractivity: 95.6028 cm^3
• Polarizability: 38.095947 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds