3-(7-methoxy-1H-indol-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 224330
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCn1ccc2c1c(OC)ccc2
• InChI: InChI=1S/C20H22N2O3/c1-24-17-8-6-15(7-9-17)14-21-19(23)11-13-22-12-10-16-4-3-5-18(25-2)20(16)22/h3-10,12H,11,13-14H2,1-2H3,(H,21,23)
• InChIKey: KGAXKUACQANSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-1H-indol-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(7-methoxyindol-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164280240
• PubChem CID: 51052297

CALCULATED PROPERTIES

• Acid pKa: 15.527667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.836544
• LogD (pH = 7.4): 2.836544
• Log P: 2.836544
• Molar Refractivity: 97.0831 cm^3
• Polarizability: 38.748074 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds