2-chloro-1-(5-chloro-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 122316
• Molecular Formular: C11H9Cl2NO
• Molecular Mass: 242.10126
• Monoisotopic Mass: 241.00611927
• SMILES: c1(c([nH]c2c1cc(cc2)Cl)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C11H9Cl2NO/c1-6-11(10(15)5-12)8-4-7(13)2-3-9(8)14-6/h2-4,14H,5H2,1H3
• InChIKey: BQSUCHSXFWODJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(5-chloro-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(5-chloro-2-methyl-1H-indol-3-yl)ethanone
• Synonyms: 2-chloro-1-(5-chloro-2-methyl-1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 162216669
• PubChem CID: 931739

CALCULATED PROPERTIES

• Acid pKa: 13.317057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9706051
• LogD (pH = 7.4): 2.9706047
• Log P: 2.9706051
• Molar Refractivity: 62.255 cm^3
• Polarizability: 24.720743 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true