N-[2-(1H-indol-3-yl)ethyl]-N'-(1-phenylethyl)ethanediamide

• ChemBase ID: 191668
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: C(=O)(NC(c1ccccc1)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(c1ccccc1)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c1-14(15-7-3-2-4-8-15)23-20(25)19(24)21-12-11-16-13-22-18-10-6-5-9-17(16)18/h2-10,13-14,22H,11-12H2,1H3,(H,21,24)(H,23,25)
• InChIKey: DIOSKFFIAWJJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247578
• PubChem CID: 2931207

CALCULATED PROPERTIES

• Acid pKa: 12.634297
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.8226597
• LogD (pH = 7.4): 2.8226576
• Log P: 2.8226597
• Molar Refractivity: 97.3619 cm^3
• Polarizability: 38.604824 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds