4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C58H66BBrN6O10S4 — CID 159336979

About 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 159336979) has the molecular formula C58H66BBrN6O10S4 and a molecular weight of 1226.18 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
• PubChem CID: 159336979
• Molecular Formula: C58H66BBrN6O10S4
• Molecular Weight: 1226.18 g/mol
• Exact Mass: 1224.30
• IUPAC Name: 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
• SMILES: C.C.CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1
• InChI: InChI=1S/C25H23N3O4S2.C17H12BrN3O2S2.C14H23BO4.2CH4/c1-17-27-23(16-33-17)22-15-28(34(29,30)20-5-3-2-4-6-20)24-21(22)13-19(14-26-24)18-7-9-25(10-8-18)31-11-12-32-25;1-11-20-16(10-24-11)15-9-21(17-14(15)7-12(18)8-19-17)25(22,23)13-5-3-2-4-6-13;1-12(2)13(3,4)19-15(18-12)11-5-7-14(8-6-11)16-9-10-17-14;;/h2-7,13-16H,8-12H2,1H3;2-10H,1H3;5H,6-10H2,1-4H3;2*1H4
• InChIKey: LFQXNTACDVQWIX-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 185.08 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.18
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

The IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 159336979) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

The canonical SMILES for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is C.C.CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1.

What is the InChIKey of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

The InChIKey is LFQXNTACDVQWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2.C17H12BrN3O2S2.C14H23BO4.2CH4/c1-17-27-23(16-33-17)22-15-28(34(29,30)20-5-3-2-4-6-20)24-21(22)13-19(14-26-24)18-7-9-25(10-8-18)31-11-12-32-25;1-11-20-16(10-24-11)15-9-21(17-14(15)7-12(18)8-19-17)25(22,23)13-5-3-2-4-6-13;1-12(2)13(3,4)19-15(18-12)11-5-7-14(8-6-11)16-9-10-17-14;;/h2-7,13-16H,8-12H2,1H3;2-10H,1H3;5H,6-10H2,1-4H3;2*1H4.

What are the key properties of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 1226.18 g/mol, XLogP of 13.23, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 159336979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).