tert-butyl 3,4-dibromo-1H-indole-1-carboxylate

• ChemBase ID: 78101
• Molecular Formular: C13H13Br2NO2
• Molecular Mass: 375.05582
• Monoisotopic Mass: 372.93130266
• SMILES: n1(c2cccc(c2c(c1)Br)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1cc(c2c1cccc2Br)Br)OC(C)(C)C
• InChI: InChI=1S/C13H13Br2NO2/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: WOKVBYGNVGDARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,4-dibromo-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,4-dibromoindole-1-carboxylate
• Synonyms: 3,4-Dibromo-1H-indole-1-carboxylic acid tert-butyl ester; 3,4-Dibromo-1H-indole, N-BOC protected 98%

Database IDs

• CAS Number: 219943-38-1
• MDL Number: MFCD05864774
• PubChem SID: 162042923
• PubChem CID: 10785662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.602573
• LogD (pH = 7.4): 4.602573
• Log P: 4.602573
• Molar Refractivity: 77.0896 cm^3
• Polarizability: 31.130995 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant