N-(5-chloro-2-hydroxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]ethanediamide

• ChemBase ID: 223464
• Molecular Formular: C18H16ClN3O3
• Molecular Mass: 357.79094
• Monoisotopic Mass: 357.08801907
• SMILES: C(=O)(Nc1cc(ccc1O)Cl)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C18H16ClN3O3/c19-12-5-6-16(23)15(9-12)22-18(25)17(24)20-8-7-11-10-21-14-4-2-1-3-13(11)14/h1-6,9-10,21,23H,7-8H2,(H,20,24)(H,22,25)
• InChIKey: CLQZEPXMTHFNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279374
• PubChem CID: 49652247

CALCULATED PROPERTIES

• Acid pKa: 8.170061
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.9987388
• LogD (pH = 7.4): 2.9320722
• Log P: 2.9996595
• Molar Refractivity: 96.6746 cm^3
• Polarizability: 37.36114 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds