5-bromo-1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

• ChemBase ID: 290720
• Molecular Formular: C15H19BBrNO2
• Molecular Mass: 336.03186
• Monoisotopic Mass: 335.06922125
• SMILES: CC1(C)C(C)(C)OB(c2n(C)c3c(c2)cc(cc3)Br)O1
• Canonical SMILES: Brc1ccc2c(c1)cc(n2C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H19BBrNO2/c1-14(2)15(3,4)20-16(19-14)13-9-10-8-11(17)6-7-12(10)18(13)5/h6-9H,1-5H3
• InChIKey: GBAYEAQTJRVESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 5-bromo-1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• Synonyms: 5-Bromo-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Database IDs

• CAS Number: 1192037-87-8
• PubChem SID: 180676251
• PubChem CID: 53216816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9828
• LogD (pH = 7.4): 4.9828
• Log P: 4.9828
• Molar Refractivity: 78.5724 cm^3
• Polarizability: 33.64061 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%