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

• ChemBase ID: 18378
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: c1(cn(c2c1cccc2)CCOC)C(=O)CCl
• Canonical SMILES: COCCn1cc(c2c1cccc2)C(=O)CCl
• InChI: InChI=1S/C13H14ClNO2/c1-17-7-6-15-9-11(13(16)8-14)10-4-2-3-5-12(10)15/h2-5,9H,6-8H2,1H3
• InChIKey: VPGJSFKUQFWLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056108
• PubChem SID: 160981685
• PubChem CID: 6485442

CALCULATED PROPERTIES

• Acid pKa: 14.997272
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3436997
• LogD (pH = 7.4): 2.3436997
• Log P: 2.3436997
• Molar Refractivity: 68.2407 cm^3
• Polarizability: 27.222202 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