7-Nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-indole - CAS 2091135-03-2

Catalog:	BB058706
Product Name:	7-Nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-indole
CAS:	2091135-03-2
Synonyms:	7-Nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-indole; 1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole; 7-nitro-1-(p-tolylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

Technical Data

IUPAC Name:	1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
Description:	7-Nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-indole is used as a reagent in the synthesis of piperazinyl pyrazolaminopyrimidinylindolylpropanamides as selective JAK1 inhibitors.
Molecular Weight:	442.29
Molecular Formula:	C21H23BN2O6S
Canonical SMILES:	B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC=C3[N+](=O)[O-])S(=O)(=O)C4=CC=C(C=C4)C
InChI:	InChI=1S/C21H23BN2O6S/c1-14-9-11-15(12-10-14)31(27,28)23-13-17(22-29-20(2,3)21(4,5)30-22)16-7-6-8-18(19(16)23)24(25)26/h6-13H,1-5H3
InChI Key:	RAGBMPCVPLJAKW-UHFFFAOYSA-N
References:	Aastrand, A. B. M., et al. From PCT Int. Appl. (2017), WO 2017050938 A1 20170330.

Complexity:	784
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	442.1369878
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	442.1369878
Rotatable Bond Count:	3
Topological Polar Surface Area:	112Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0