tert-butyl 4-bromo-3-iodo-1H-indole-1-carboxylate

• ChemBase ID: 78104
• Molecular Formular: C13H13BrINO2
• Molecular Mass: 422.05629
• Monoisotopic Mass: 420.91743866
• SMILES: n1(c2cccc(c2c(c1)I)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1cc(c2c1cccc2Br)I)OC(C)(C)C
• InChI: InChI=1S/C13H13BrINO2/c1-13(2,3)18-12(17)16-7-9(15)11-8(14)5-4-6-10(11)16/h4-7H,1-3H3
• InChIKey: CYHAIEGIFOBUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromo-3-iodo-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-bromo-3-iodoindole-1-carboxylate
• Synonyms: 4-Bromo-3-iodoindole-1-carboxylic acid tert-butyl ester; 4-Bromo-3-iodoindole, N-BOC protected 98%

Database IDs

• CAS Number: 406170-09-0
• MDL Number: MFCD05864775
• PubChem SID: 162042926
• PubChem CID: 40428557

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.762765
• LogD (pH = 7.4): 4.762765
• Log P: 4.762765
• Molar Refractivity: 82.8293 cm^3
• Polarizability: 33.489483 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant