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

• ChemBase ID: 62502
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(cn(c2c1cccc2)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C11H10ClNO/c1-13-7-9(11(14)6-12)8-4-2-3-5-10(8)13/h2-5,7H,6H2,1H3
• InChIKey: JTCYBIQASPKCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03848177
• PubChem SID: 162028241
• PubChem CID: 934321

CALCULATED PROPERTIES

• Acid pKa: 15.002485
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3906753
• LogD (pH = 7.4): 2.3906753
• Log P: 2.3906753
• Molar Refractivity: 57.1972 cm^3
• Polarizability: 22.849775 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