methyl 6-chloro-2-oxo-2,3-dihydro-1H-indole-3-carboxylate

• ChemBase ID: 801072
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: C1(=O)C(c2ccc(cc2N1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)Nc2c1ccc(c2)Cl
• InChI: InChI=1S/C10H8ClNO3/c1-15-10(14)8-6-3-2-5(11)4-7(6)12-9(8)13/h2-4,8H,1H3,(H,12,13)
• InChIKey: NGAGPYJGVOEMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 151056-78-9

CALCULATED PROPERTIES

• Acid pKa: 10.181633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5566587
• LogD (pH = 7.4): 1.5559512
• Log P: 1.5566678
• Molar Refractivity: 55.4505 cm^3
• Polarizability: 20.888632 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%