tert-butyl 5-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

• ChemBase ID: 290765
• Molecular Formular: C19H25BBrNO4
• Molecular Mass: 422.1211
• Monoisotopic Mass: 421.10600069
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1ccc(Br)c2)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)c(cn2C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H25BBrNO4/c1-17(2,3)24-16(23)22-11-14(13-10-12(21)8-9-15(13)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3
• InChIKey: ZMQSMCBTNUUULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
• Synonyms: tert-Butyl 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

Database IDs

• CAS Number: 1024677-85-7
• PubChem SID: 180676296
• PubChem CID: 53217221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7782
• LogD (pH = 7.4): 5.7782
• Log P: 5.7782
• Molar Refractivity: 99.1219 cm^3
• Polarizability: 41.86697 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%