2-(3-acetyl-7-ethyl-1H-indol-1-yl)acetic acid

• ChemBase ID: 30983
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(cn(c2c1cccc2CC)CC(=O)O)C(=O)C
• Canonical SMILES: CCc1cccc2c1n(CC(=O)O)cc2C(=O)C
• InChI: InChI=1S/C14H15NO3/c1-3-10-5-4-6-11-12(9(2)16)7-15(14(10)11)8-13(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
• InChIKey: MXVKFAWREZCKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-7-ethyl-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (3-acetyl-7-ethylindol-1-yl)acetic acid
• Synonyms: (3-acetyl-7-ethyl-1H-indol-1-yl)acetic acid; (3-Acetyl-7-ethyl-indol-1-yl)-acetic acid

Database IDs

• CAS Number: 878681-51-7
• MDL Number: MFCD05844653
• PubChem SID: 160994290
• PubChem CID: 6489109

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0386972
• LogD (pH = 7.4): -0.6937519
• Log P: 2.2893047
• Molar Refractivity: 68.1708 cm^3
• Polarizability: 27.067131 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2722006
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false