tert-butyl 7-bromo-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 293391
• Molecular Formular: C13H16BrNO2
• Molecular Mass: 298.17564
• Monoisotopic Mass: 297.03644076
• SMILES: O=C(N1CCc2c1c(Br)ccc2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c1c(Br)ccc2)OC(C)(C)C
• InChI: InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-8-7-9-5-4-6-10(14)11(9)15/h4-6H,7-8H2,1-3H3
• InChIKey: LHLSVTIQYUAATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-bromo-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-bromo-2,3-dihydroindole-1-carboxylate
• Synonyms: tert-Butyl 7-bromoindoline-1-carboxylate

Database IDs

• CAS Number: 143262-17-3
• PubChem SID: 180678922
• PubChem CID: 14977844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.556914
• LogD (pH = 7.4): 3.556914
• Log P: 3.556914
• Molar Refractivity: 70.3985 cm^3
• Polarizability: 27.175062 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%