4-(1H-indol-3-yl)butan-2-one

• ChemBase ID: 74121
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: [nH]1c2c(cccc2)c(c1)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3
• InChIKey: ZJCUUXGLZWBCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)butan-2-one
• IUPAC Traditional name: 4-(1H-indol-3-yl)butan-2-one
• Synonyms: 3-(3-Oxobutyl)-1H-indole; 4-(1H-Indol-3-yl)butan-2-one; 1-(1H-Indol-3-yl)butan-3-one; 4-(1H-indol-3-yl)butan-2-one

Database IDs

• CAS Number: 5541-89-9
• MDL Number: MFCD00047198
• PubChem SID: 162039040
• PubChem CID: 246918

CALCULATED PROPERTIES

• Acid pKa: 16.165453
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4839504
• LogD (pH = 7.4): 2.4839504
• Log P: 2.4839504
• Molar Refractivity: 56.6042 cm^3
• Polarizability: 23.026085 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-86°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H13NO
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - CBR00553

Other Notes
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