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

• ChemBase ID: 36073
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: c1cc2c(cc1C)c(c([nH]2)C)C(=O)CCl
• Canonical SMILES: Cc1c(C(=O)CCl)c2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C12H12ClNO/c1-7-3-4-10-9(5-7)12(8(2)14-10)11(15)6-13/h3-5,14H,6H2,1-2H3
• InChIKey: KJBYAQDNSRYUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11589635
• PubChem SID: 160999380
• PubChem CID: 25219870

CALCULATED PROPERTIES

• Acid pKa: 13.642846
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8799818
• LogD (pH = 7.4): 2.8799815
• Log P: 2.8799818
• Molar Refractivity: 62.4914 cm^3
• Polarizability: 24.615824 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false