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

• ChemBase ID: 18377
• Molecular Formular: C14H16ClNO2
• Molecular Mass: 265.73534
• Monoisotopic Mass: 265.08695644
• SMILES: c1(c(n(c2c1cccc2)CCOC)C)C(=O)CCl
• Canonical SMILES: COCCn1c2ccccc2c(c1C)C(=O)CCl
• InChI: InChI=1S/C14H16ClNO2/c1-10-14(13(17)9-15)11-5-3-4-6-12(11)16(10)7-8-18-2/h3-6H,7-9H2,1-2H3
• InChIKey: LNRSTBUATZADPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056107
• PubChem SID: 160981684
• PubChem CID: 6485439

CALCULATED PROPERTIES

• Acid pKa: 15.111785
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.543261
• LogD (pH = 7.4): 2.543261
• Log P: 2.543261
• Molar Refractivity: 73.3904 cm^3
• Polarizability: 28.984869 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false