1-(Phenylsulfonyl)indole-3-boronic acid pinacol ester

• CAS: 870717-93-4
• Catalog Number: ACM870717934-1
• Category: Boronic Esters
• Molecular Weight: 383.3g/mol
• Molecular Formula: C20H22BNO4S
• IUPAC Name: 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=CC=CC=C23)S(=O)(=O)C4=CC=CC=C4
• InChI: InChI=1S/C20H22BNO4S/c1-19(2)20(3,4)26-21(25-19)17-14-22(18-13-9-8-12-16(17)18)27(23,24)15-10-6-5-7-11-15/h5-14H,1-4H3
• InChI Key: OMZLHWZHHPAZPW-UHFFFAOYSA-N
• Complexity: 637
• Covalently-Bonded Unit Count: 1
• Exact Mass: 383.136259g/mol
• Formal Charge: 0
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Heavy Atom Count: 27
• Monoisotopic Mass: 383.136259g/mol
• Rotatable Bond Count: 3

Synthetic Use

Downstream Synthesis Route 1

• 870717-93-4
• 5750-76-5

• 882562-40-5

Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 17, p. 7025 - 7048

Downstream Synthesis Route 2

• 1160682-59-6
• 870717-93-4

• 1160683-45-3

Reference: [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - US2010/305133, 2010, A1
Location in patent: Page/Page column 35

Downstream Synthesis Route 3

• 870717-93-4

• 1316695-15-4

Reference: [1]Dolušić, Eduard; Larrieu, Pierre; Moineaux, Laurence; Stroobant, Vincent; Pilotte, Luc; Colau, Didier; Pochet, Lionel; Van Den Eynde, Benoît; Masereel, Bernard; Wouters, Johan; Frédérick, Raphaël
[Journal of Medicinal Chemistry, 2011, vol. 54, # 15, p. 5320 - 5334]

Downstream Synthesis Route 4

• 590-15-8
• 870717-93-4

• 1350544-25-0

Reference: [1]Dolušić, Eduard; Larrieu, Pierre; Moineaux, Laurence; Stroobant, Vincent; Pilotte, Luc; Colau, Didier; Pochet, Lionel; Van Den Eynde, Benoît; Masereel, Bernard; Wouters, Johan; Frédérick, Raphaël
[Journal of Medicinal Chemistry, 2011, vol. 54, # 15, p. 5320 - 5334]

* For details of the synthesis route, please refer to the original source to ensure accuracy.