2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetic acid

• ChemBase ID: 37705
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(=O)C(=O)O)C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)C(=O)O)cccc2
• InChI: InChI=1S/C11H11NO3/c1-7-6-8-4-2-3-5-9(8)12(7)10(13)11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: JGESGOYJOOYVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetic acid
• IUPAC Traditional name: (2-methyl-2,3-dihydroindol-1-yl)(oxo)acetic acid
• Synonyms: (2-Methyl-2,3-dihydro-1H-indol-1-yl)-(oxo)acetic acid; (2-methyl-2,3-dihydro-1H-indol-1-yl)(oxo)acetic acid

Database IDs

• CAS Number: 1018295-36-7
• MDL Number: MFCD10018504
• PubChem SID: 161001012
• PubChem CID: 25220605

CALCULATED PROPERTIES

• Acid pKa: 2.869014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1207076
• LogD (pH = 7.4): -2.0002537
• Log P: 1.4910799
• Molar Refractivity: 53.5602 cm^3
• Polarizability: 20.5438 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false