N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-phenylpropanamide

• ChemBase ID: 210946
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: [nH]1c2c(c(c1)CCNC(=O)CCc1ccccc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CCc1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-24-17-8-9-18-16(14-22-19(18)13-17)11-12-21-20(23)10-7-15-5-3-2-4-6-15/h2-6,8-9,13-14,22H,7,10-12H2,1H3,(H,21,23)
• InChIKey: VEDDCERSOBHEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-phenylpropanamide

Database IDs

• PubChem SID: 164266856
• PubChem CID: 1794679

CALCULATED PROPERTIES

• Acid pKa: 15.681987
• 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: 38.095577 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