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

• ChemBase ID: 312120
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1(cn(c2c1cccc2)CCOC)C(=O)C
• Canonical SMILES: COCCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C13H15NO2/c1-10(15)12-9-14(7-8-16-2)13-6-4-3-5-11(12)13/h3-6,9H,7-8H2,1-2H3
• InChIKey: QYTHXNOXCIMWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915917-10-1
• MDL Number: MFCD08691816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8063558
• LogD (pH = 7.4): 1.8063558
• Log P: 1.8063558
• Molar Refractivity: 63.4875 cm^3
• Polarizability: 25.426458 Å^3
• Polar Surface Area: 31.23 Å^2