N-[2-(1H-indol-3-yl)ethyl]-N'-(3,4,5-trimethoxyphenyl)ethanediamide

• ChemBase ID: 218898
• Molecular Formular: C21H23N3O5
• Molecular Mass: 397.42442
• Monoisotopic Mass: 397.16377085
• SMILES: C(=O)(C(=O)NCCc1c[nH]c2c1cccc2)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)C(=O)NCCc2c[nH]c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-17-10-14(11-18(28-2)19(17)29-3)24-21(26)20(25)22-9-8-13-12-23-16-7-5-4-6-15(13)16/h4-7,10-12,23H,8-9H2,1-3H3,(H,22,25)(H,24,26)
• InChIKey: HOKHSYHKCUJXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-N'-(3,4,5-trimethoxyphenyl)ethanediamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-N'-(3,4,5-trimethoxyphenyl)ethanediamide

Database IDs

• PubChem SID: 164274808
• PubChem CID: 16408838

CALCULATED PROPERTIES

• Acid pKa: 11.116967
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2261653
• LogD (pH = 7.4): 2.2260873
• Log P: 2.2261662
• Molar Refractivity: 109.2785 cm^3
• Polarizability: 42.451504 Å^3
• Polar Surface Area: 101.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds