6-chloro-1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

• ChemBase ID: 291517
• Molecular Formular: C15H19BClNO2
• Molecular Mass: 291.58086
• Monoisotopic Mass: 291.11973693
• SMILES: CC1(C)C(C)(C)OB(c2n(C)c3c(c2)ccc(c3)Cl)O1
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H19BClNO2/c1-14(2)15(3,4)20-16(19-14)13-8-10-6-7-11(17)9-12(10)18(13)5/h6-9H,1-5H3
• InChIKey: XSLOXVSTSLRQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 6-chloro-1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• Synonyms: 6-Chloro-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Database IDs

• CAS Number: 1073353-82-8
• MDL Number: MFCD11504964
• PubChem SID: 180677048
• PubChem CID: 46739130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.709
• LogD (pH = 7.4): 4.709
• Log P: 4.709
• Molar Refractivity: 75.7544 cm^3
• Polarizability: 32.841843 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%