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

MSDS COA Spec Sheet

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Specification

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

Exact Mass

383.136259g/mol

Formal Charge

H-Bond Acceptor

H-Bond Donor

Heavy Atom Count

Monoisotopic Mass

383.136259g/mol

Rotatable Bond Count

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]