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

• ChemBase ID: 31055
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C12H12ClNO/c1-8-12(11(15)7-13)9-5-3-4-6-10(9)14(8)2/h3-6H,7H2,1-2H3
• InChIKey: GCIGNCLGVJKROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03297020
• PubChem SID: 160994362
• PubChem CID: 948678

CALCULATED PROPERTIES

• Acid pKa: 15.1163225
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5902364
• LogD (pH = 7.4): 2.5902364
• Log P: 2.5902364
• Molar Refractivity: 62.3469 cm^3
• Polarizability: 24.61355 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false