1-(1-ethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 60935
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1(cn(c2c1cccc2)CC)C(=O)C
• Canonical SMILES: CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C12H13NO/c1-3-13-8-11(9(2)14)10-6-4-5-7-12(10)13/h4-8H,3H2,1-2H3
• InChIKey: NLPARJNLWJDXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-ethylindol-3-yl)ethanone
• Synonyms: 1-(1-Ethyl-1H-indol-3-yl)ethanone; 1-(1-Ethyl-1H-indol-3-yl)ethanone

Database IDs

• CAS Number: 88636-52-6
• MDL Number: MFCD09864463
• PubChem SID: 162026676
• PubChem CID: 13800864

CALCULATED PROPERTIES

• Acid pKa: 15.723849
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2101393
• LogD (pH = 7.4): 2.2101393
• Log P: 2.2101393
• Molar Refractivity: 57.1926 cm^3
• Polarizability: 22.929876 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

Product Information

• Empirical Formula (Hill Notation): C12H13NO

DETAILS

Sigma Aldrich - CBR00551

Other Notes
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Legal Information
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