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

• ChemBase ID: 78107
• Molecular Formular: C13H13BrClNO2
• Molecular Mass: 330.60482
• Monoisotopic Mass: 328.98181834
• SMILES: n1(c2cccc(c2c(c1)Br)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1cc(c2c1cccc2Cl)Br)OC(C)(C)C
• InChI: InChI=1S/C13H13BrClNO2/c1-13(2,3)18-12(17)16-7-8(14)11-9(15)5-4-6-10(11)16/h4-7H,1-3H3
• InChIKey: WBLBNWKEFLCKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-4-chloro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-4-chloroindole-1-carboxylate
• Synonyms: 3-Bromo-1-(tert-butoxycarbonyl)-4-chloro-1H-indole; tert-Butyl 3-bromo-4-chloro-1H-indole-1-carboxylate; 3-Bromo-4-chloro-1H-indole, N-BOC protected 98%

Database IDs

• CAS Number: 914349-33-0
• MDL Number: MFCD05864778
• PubChem SID: 162042929
• PubChem CID: 40428560

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.437865
• LogD (pH = 7.4): 4.437865
• Log P: 4.437865
• Molar Refractivity: 74.2716 cm^3
• Polarizability: 30.147532 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold