2-(4-chloro-1H-indol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 223385
• Molecular Formular: C20H18ClN3O
• Molecular Mass: 351.82942
• Monoisotopic Mass: 351.11383989
• SMILES: n1(c2c(cc1)c(Cl)ccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1ccc2c1cccc2Cl)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18ClN3O/c21-17-5-3-7-19-16(17)9-11-24(19)13-20(25)22-10-8-14-12-23-18-6-2-1-4-15(14)18/h1-7,9,11-12,23H,8,10,13H2,(H,22,25)
• InChIKey: BTASRJYUTLAQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-indol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-chloroindol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164279295
• PubChem CID: 49652187

CALCULATED PROPERTIES

• Acid pKa: 15.013682
• 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: 40.81722 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