2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

• ChemBase ID: 144173
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: Cc1cc(c2c(c1)C(C(=O)N2)CC(=O)O)C
• Canonical SMILES: OC(=O)CC1C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C12H13NO3/c1-6-3-7(2)11-8(4-6)9(5-10(14)15)12(16)13-11/h3-4,9H,5H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: CNUJKDOYWVLLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetic acid
• Synonyms: (5,7-Dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid; (5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

Database IDs

• CAS Number: 915923-70-5
• MDL Number: MFCD08059748
• PubChem SID: 162238390
• PubChem CID: 45032987

CALCULATED PROPERTIES

• Acid pKa: 4.295379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5373364
• LogD (pH = 7.4): -1.2001473
• Log P: 1.7662061
• Molar Refractivity: 60.5082 cm^3
• Polarizability: 22.227879 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H13NO3

DETAILS

Sigma Aldrich - CBR00466

Other Notes
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