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

• ChemBase ID: 223327
• Molecular Formular: C19H18ClN3O4
• Molecular Mass: 387.81692
• Monoisotopic Mass: 387.09858375
• SMILES: C(=O)(Nc1cc(ccc1O)Cl)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1cc(Cl)ccc1O)c[nH]2
• InChI: InChI=1S/C19H18ClN3O4/c1-27-13-3-4-15-14(9-13)11(10-22-15)6-7-21-18(25)19(26)23-16-8-12(20)2-5-17(16)24/h2-5,8-10,22,24H,6-7H2,1H3,(H,21,25)(H,23,26)
• InChIKey: JGWGCFCHSFRSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279237
• PubChem CID: 49652139

CALCULATED PROPERTIES

• Acid pKa: 8.170039
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.8410676
• LogD (pH = 7.4): 2.7743976
• Log P: 2.841988
• Molar Refractivity: 103.1378 cm^3
• Polarizability: 39.89158 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds