N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxybenzamido)benzamide

• ChemBase ID: 218214
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: c1(c(NC(=O)c2ccc(cc2)OC)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H23N3O3/c1-31-19-12-10-17(11-13-19)24(29)28-23-9-5-3-7-21(23)25(30)26-15-14-18-16-27-22-8-4-2-6-20(18)22/h2-13,16,27H,14-15H2,1H3,(H,26,30)(H,28,29)
• InChIKey: PWHLXJVZBMYXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274124
• PubChem CID: 9463313

CALCULATED PROPERTIES

• Acid pKa: 10.740945
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.7436695
• LogD (pH = 7.4): 4.743484
• Log P: 4.743672
• Molar Refractivity: 122.4839 cm^3
• Polarizability: 46.776344 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds