1-(5-bromo-2-methyl-1H-indol-3-yl)-2-chloroethan-1-one

• ChemBase ID: 122339
• Molecular Formular: C11H9BrClNO
• Molecular Mass: 286.55226
• Monoisotopic Mass: 284.95560359
• SMILES: c1(c([nH]c2c1cc(cc2)Br)C)C(=O)CCl
• Canonical SMILES: Cc1c(C(=O)CCl)c2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C11H9BrClNO/c1-6-11(10(15)5-13)8-4-7(12)2-3-9(8)14-6/h2-4,14H,5H2,1H3
• InChIKey: UEKKCSKGZHODTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-methyl-1H-indol-3-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(5-bromo-2-methyl-1H-indol-3-yl)-2-chloroethanone
• Synonyms: 1-(5-bromo-2-methyl-1H-indol-3-yl)-2-chloroethanone

Database IDs

• PubChem SID: 162216692
• PubChem CID: 936157

CALCULATED PROPERTIES

• Acid pKa: 13.346409
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.135313
• LogD (pH = 7.4): 3.1353126
• Log P: 3.135313
• Molar Refractivity: 65.073 cm^3
• Polarizability: 25.621239 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true