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

C37H58B3BrN4O6 — CID 158290707

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

5-bromo-2,3-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158290707) has the molecular formula C37H58B3BrN4O6 and a molecular weight of 767.23 g/mol. Its IUPAC name is 5-bromo-2,3-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;methane;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: 5-bromo-2,3-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158290707
• Molecular Formula: C37H58B3BrN4O6
• Molecular Weight: 767.23 g/mol
• Exact Mass: 766.38
• IUPAC Name: 5-bromo-2,3-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1C.Cc1[nH]c2ncc(Br)cc2c1C
• InChI: InChI=1S/C15H21BN2O2.C12H24B2O4.C9H9BrN2.CH4/c1-9-10(2)18-13-12(9)7-11(8-17-13)16-19-14(3,4)15(5,6)20-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-6(2)12-9-8(5)3-7(10)4-11-9;/h7-8H,1-6H3,(H,17,18);1-8H3;3-4H,1-2H3,(H,11,12);1H4
• InChIKey: GLHVOOWGEKCTPE-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.23
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;methane;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 5-bromo-2,3-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158290707) is 5-bromo-2,3-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;methane;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 5-bromo-2,3-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;methane;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 5-bromo-2,3-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1C.Cc1[nH]c2ncc(Br)cc2c1C.

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

The InChIKey is GLHVOOWGEKCTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O2.C12H24B2O4.C9H9BrN2.CH4/c1-9-10(2)18-13-12(9)7-11(8-17-13)16-19-14(3,4)15(5,6)20-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-6(2)12-9-8(5)3-7(10)4-11-9;/h7-8H,1-6H3,(H,17,18);1-8H3;3-4H,1-2H3,(H,11,12);1H4.

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

5-bromo-2,3-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;methane;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 767.23 g/mol, XLogP of 8.31, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2,3-dimethyl-1H-pyrrolo[2,3-b]pyridine;2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;methane;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 158290707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).