6-chloro-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid

• ChemBase ID: 283988
• Molecular Formular: C9H6ClNO3
• Molecular Mass: 211.60184
• Monoisotopic Mass: 211.00362074
• SMILES: c1(cc2c(NC(=O)C2)cc1Cl)C(=O)O
• Canonical SMILES: O=C1Nc2c(C1)cc(c(c2)Cl)C(=O)O
• InChI: InChI=1S/C9H6ClNO3/c10-6-3-7-4(2-8(12)11-7)1-5(6)9(13)14/h1,3H,2H2,(H,11,12)(H,13,14)
• InChIKey: GALGGHJFGWMWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-oxo-1,3-dihydroindole-5-carboxylic acid
• Synonyms: 6-chloro-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12174764
• PubChem SID: 180669519
• PubChem CID: 43457499

CALCULATED PROPERTIES

• Acid pKa: 3.126944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0119288
• LogD (pH = 7.4): -2.1237578
• Log P: 1.3336778
• Molar Refractivity: 51.6459 cm^3
• Polarizability: 18.829372 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%