N-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)-N'-methylethanediamide

• ChemBase ID: 220093
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(c(NC(=O)C(=O)NC)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-21-19(26)20(27)24-17-9-5-3-7-15(17)18(25)22-11-10-13-12-23-16-8-4-2-6-14(13)16/h2-9,12,23H,10-11H2,1H3,(H,21,26)(H,22,25)(H,24,27)
• InChIKey: ZUUZZLQJNDNGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276003
• PubChem CID: 17571945

CALCULATED PROPERTIES

• Acid pKa: 10.431558
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.4234915
• LogD (pH = 7.4): 2.423113
• Log P: 2.4234965
• Molar Refractivity: 103.864 cm^3
• Polarizability: 39.564587 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds