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

• ChemBase ID: 58735
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: c1cc(cc2c1NC(=O)C2CC(=O)O)Cl
• Canonical SMILES: OC(=O)CC1C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H8ClNO3/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(15)12-8/h1-3,7H,4H2,(H,12,15)(H,13,14)
• InChIKey: KCRLPVUNGCRWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-chloro-2-oxo-1,3-dihydroindol-3-yl)acetic acid
• Synonyms: (5-Chloro-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD16618443
• PubChem SID: 162063498
• PubChem CID: 51342092

CALCULATED PROPERTIES

• Acid pKa: 3.663773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49039206
• LogD (pH = 7.4): -1.9762999
• Log P: 1.343408
• Molar Refractivity: 55.2306 cm^3
• Polarizability: 20.649454 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false