2-(5-bromo-1H-indol-1-yl)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 225092
• Molecular Formular: C20H17BrClN3O
• Molecular Mass: 430.72548
• Monoisotopic Mass: 429.02435186
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Brc1ccc2c(c1)ccn2CC(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C20H17BrClN3O/c21-15-1-4-19-13(9-15)6-8-25(19)12-20(26)23-7-5-14-11-24-18-3-2-16(22)10-17(14)18/h1-4,6,8-11,24H,5,7,12H2,(H,23,26)
• InChIKey: QGEBDCQRYTXUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-1-yl)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(5-bromoindol-1-yl)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164281002
• PubChem CID: 56723669

CALCULATED PROPERTIES

• Acid pKa: 14.2616
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.675094
• LogD (pH = 7.4): 4.675094
• Log P: 4.675094
• Molar Refractivity: 107.7264 cm^3
• Polarizability: 43.41841 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