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

C37H62B3BrN4O6 — CID 157099714

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

5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 157099714) has the molecular formula C37H62B3BrN4O6 and a molecular weight of 771.27 g/mol. Its IUPAC name is 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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: 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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: 157099714
• Molecular Formula: C37H62B3BrN4O6
• Molecular Weight: 771.27 g/mol
• Exact Mass: 770.41
• IUPAC Name: 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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: C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc2cc(B3OC(C)(C)C(C)(C)O3)cnc2[nH]1.Cc1cc2cc(Br)cnc2[nH]1
• InChI: InChI=1S/C14H19BN2O2.C12H24B2O4.C8H7BrN2.3CH4/c1-9-6-10-7-11(8-16-12(10)17-9)15-18-13(2,3)14(4,5)19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-2-6-3-7(9)4-10-8(6)11-5;;;/h6-8H,1-5H3,(H,16,17);1-8H3;2-4H,1H3,(H,10,11);3*1H4
• InChIKey: AFPWTBHXYWDLQQ-UHFFFAOYSA-N
• XLogP: 8.96
• 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	771.27
LogP ≤ 5	8.96
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-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 157099714) is 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc2cc(B3OC(C)(C)C(C)(C)O3)cnc2[nH]1.Cc1cc2cc(Br)cnc2[nH]1.

What is the InChIKey of 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 AFPWTBHXYWDLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O2.C12H24B2O4.C8H7BrN2.3CH4/c1-9-6-10-7-11(8-16-12(10)17-9)15-18-13(2,3)14(4,5)19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-2-6-3-7(9)4-10-8(6)11-5;;;/h6-8H,1-5H3,(H,16,17);1-8H3;2-4H,1H3,(H,10,11);3*1H4.

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

5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 771.27 g/mol, XLogP of 8.96, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 157099714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).