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

• ChemBase ID: 37687
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N1(C(=O)C(=O)O)c2c(CC1)cccc2
• Canonical SMILES: OC(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C10H9NO3/c12-9(10(13)14)11-6-5-7-3-1-2-4-8(7)11/h1-4H,5-6H2,(H,13,14)
• InChIKey: VFSXKTOUXOEVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1018243-08-7
• MDL Number: MFCD10018450
• PubChem SID: 161000994
• PubChem CID: 25220601

CALCULATED PROPERTIES

• Acid pKa: 2.7556634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6253413
• LogD (pH = 7.4): -2.4245334
• Log P: 1.0745049
• Molar Refractivity: 49.1414 cm^3
• Polarizability: 18.713945 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