5-bromo-3-ethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 73630
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N1C(=O)C(c2cc(ccc12)Br)CC
• Canonical SMILES: CCC1C(=O)Nc2c1cc(Br)cc2
• InChI: InChI=1S/C10H10BrNO/c1-2-7-8-5-6(11)3-4-9(8)12-10(7)13/h3-5,7H,2H2,1H3,(H,12,13)
• InChIKey: VCFJZJWPWMXDAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-ethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-3-ethyl-1,3-dihydroindol-2-one
• Synonyms: 5-Bromo-3-ethyl-1,3-dihydroindol-2-one; 5-Bromo-3-ethyl-2-oxindole

Database IDs

• CAS Number: 304876-05-9
• MDL Number: MFCD06245570
• PubChem SID: 162038549
• PubChem CID: 2771852

CALCULATED PROPERTIES

• Acid pKa: 13.233558
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8283577
• LogD (pH = 7.4): 2.8283572
• Log P: 2.8283577
• Molar Refractivity: 56.3832 cm^3
• Polarizability: 20.961586 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant