2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C42H66BBr2IN8O4Si2 — CID 159485514

About 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159485514) has the molecular formula C42H66BBr2IN8O4Si2 and a molecular weight of 1100.74 g/mol. Its IUPAC name is 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 159485514
• Molecular Formula: C42H66BBr2IN8O4Si2
• Molecular Weight: 1100.74 g/mol
• Exact Mass: 1098.23
• IUPAC Name: 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C.C.C[Si](C)(C)CCOCn1cc(I)c2cc(Br)cnc21.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(Br)cc23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C17H23BrN4OSi.C13H18BrIN2OSi.C10H17BN2O2.2CH4/c1-21-10-13(8-20-21)16-11-22(12-23-5-6-24(2,3)4)17-15(16)7-14(18)9-19-17;1-19(2,3)5-4-18-9-17-8-12(15)11-6-10(14)7-16-13(11)17;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;;/h7-11H,5-6,12H2,1-4H3;6-8H,4-5,9H2,1-3H3;6-7H,1-5H3;2*1H4
• InChIKey: LXNKNBBFLWMORM-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 108.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.74
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159485514) is 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.C.C[Si](C)(C)CCOCn1cc(I)c2cc(Br)cnc21.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(Br)cc23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is LXNKNBBFLWMORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4OSi.C13H18BrIN2OSi.C10H17BN2O2.2CH4/c1-21-10-13(8-20-21)16-11-22(12-23-5-6-24(2,3)4)17-15(16)7-14(18)9-19-17;1-19(2,3)5-4-18-9-17-8-12(15)11-6-10(14)7-16-13(11)17;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;;/h7-11H,5-6,12H2,1-4H3;6-8H,4-5,9H2,1-3H3;6-7H,1-5H3;2*1H4.

What are the key properties of 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1100.74 g/mol, XLogP of 11.22, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159485514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).