1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C51H60B3BrN6O10S2 — CID 158925052

About 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158925052) has the molecular formula C51H60B3BrN6O10S2 and a molecular weight of 1093.55 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158925052
• Molecular Formula: C51H60B3BrN6O10S2
• Molecular Weight: 1093.55 g/mol
• Exact Mass: 1092.33
• IUPAC Name: 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.O=S(=O)(c1ccccc1)n1cc(Br)c2cccnc21.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C19H21BN2O4S.C13H9BrN2O2S.C12H24B2O4.C7H6N2/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;14-12-9-16(13-11(12)7-4-8-15-13)19(17,18)10-5-2-1-3-6-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-6-3-5-9-7(6)8-4-1/h5-13H,1-4H3;1-9H;1-8H3;1-5H,(H,8,9)
• InChIKey: JIIFWXUGEHQOIA-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 187.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.55
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158925052) is 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.O=S(=O)(c1ccccc1)n1cc(Br)c2cccnc21.c1cnc2[nH]ccc2c1.

What is the InChIKey of 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is JIIFWXUGEHQOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN2O4S.C13H9BrN2O2S.C12H24B2O4.C7H6N2/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;14-12-9-16(13-11(12)7-4-8-15-13)19(17,18)10-5-2-1-3-6-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-6-3-5-9-7(6)8-4-1/h5-13H,1-4H3;1-9H;1-8H3;1-5H,(H,8,9).

What are the key properties of 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1093.55 g/mol, XLogP of 9.42, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158925052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).