methyl 5-bromo-2-oxo-2,3-dihydro-1H-indole-7-carboxylate

• ChemBase ID: 289069
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: O=C(c1cc(Br)cc2c1NC(=O)C2)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1NC(=O)C2
• InChI: InChI=1S/C10H8BrNO3/c1-15-10(14)7-4-6(11)2-5-3-8(13)12-9(5)7/h2,4H,3H2,1H3,(H,12,13)
• InChIKey: IDAJCGPGSZBXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-oxo-1,3-dihydroindole-7-carboxylate
• Synonyms: Methyl 5-bromo-2-oxoindoline-7-carboxylate

Database IDs

• CAS Number: 898747-32-5
• MDL Number: MFCD08458993
• PubChem SID: 180674600
• PubChem CID: 24728929

CALCULATED PROPERTIES

• Acid pKa: 11.95194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4942796
• LogD (pH = 7.4): 2.4942682
• Log P: 2.4942799
• Molar Refractivity: 59.233 cm^3
• Polarizability: 21.880087 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%