2-(6-chloro-1H-indol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 223229
• Molecular Formular: C20H18ClN3O
• Molecular Mass: 351.82942
• Monoisotopic Mass: 351.11383989
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Clc1ccc2c(c1)n(cc2)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18ClN3O/c21-16-6-5-14-8-10-24(19(14)11-16)13-20(25)22-9-7-15-12-23-18-4-2-1-3-17(15)18/h1-6,8,10-12,23H,7,9,13H2,(H,22,25)
• InChIKey: BROVLWCAGALLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-1H-indol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(6-chloroindol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164279139
• PubChem CID: 49652073

CALCULATED PROPERTIES

• Acid pKa: 14.997005
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.9063416
• LogD (pH = 7.4): 3.9063416
• Log P: 3.9063416
• Molar Refractivity: 100.1036 cm^3
• Polarizability: 40.807938 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds