N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-{2-[(2-phenylethyl)carbamoyl]phenyl}ethanediamide

• ChemBase ID: 219547
• Molecular Formular: C28H28N4O4
• Molecular Mass: 484.54632
• Monoisotopic Mass: 484.2110554
• SMILES: c1(c(NC(=O)C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)cccc1)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c[nH]2
• InChI: InChI=1S/C28H28N4O4/c1-36-21-11-12-24-23(17-21)20(18-31-24)14-16-30-27(34)28(35)32-25-10-6-5-9-22(25)26(33)29-15-13-19-7-3-2-4-8-19/h2-12,17-18,31H,13-16H2,1H3,(H,29,33)(H,30,34)(H,32,35)
• InChIKey: JUQDJYKZTXQKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-{2-[(2-phenylethyl)carbamoyl]phenyl}ethanediamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-{2-[(2-phenylethyl)carbamoyl]phenyl}ethanediamide

Database IDs

• PubChem SID: 164275457
• PubChem CID: 16409448

CALCULATED PROPERTIES

• Acid pKa: 10.428323
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 4.2789545
• LogD (pH = 7.4): 4.2785735
• Log P: 4.2789593
• Molar Refractivity: 139.6948 cm^3
• Polarizability: 53.519585 Å^3
• Polar Surface Area: 112.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds