6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C30H31BBr2F2N6O2 — CID 161280365

About 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 161280365) has the molecular formula C30H31BBr2F2N6O2 and a molecular weight of 716.23 g/mol. Its IUPAC name is 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 161280365
• Molecular Formula: C30H31BBr2F2N6O2
• Molecular Weight: 716.23 g/mol
• Exact Mass: 714.09
• IUPAC Name: 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: Cn1nc(F)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Cn1nc(F)c2ccc(Br)cc21.Cn1ncc2ccc(Br)cc21
• InChI: InChI=1S/C14H18BFN2O2.C8H6BrFN2.C8H7BrN2/c1-13(2)14(3,4)20-15(19-13)9-6-7-10-11(8-9)18(5)17-12(10)16;1-12-7-4-5(9)2-3-6(7)8(10)11-12;1-11-8-4-7(9)3-2-6(8)5-10-11/h6-8H,1-5H3;2-4H,1H3;2-5H,1H3
• InChIKey: VEZOFVIHJUBSLG-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 71.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.23
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
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 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 161280365) is 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1nc(F)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Cn1nc(F)c2ccc(Br)cc21.Cn1ncc2ccc(Br)cc21.

What is the InChIKey of 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is VEZOFVIHJUBSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BFN2O2.C8H6BrFN2.C8H7BrN2/c1-13(2)14(3,4)20-15(19-13)9-6-7-10-11(8-9)18(5)17-12(10)16;1-12-7-4-5(9)2-3-6(7)8(10)11-12;1-11-8-4-7(9)3-2-6(8)5-10-11/h6-8H,1-5H3;2-4H,1H3;2-5H,1H3.

What are the key properties of 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 716.23 g/mol, XLogP of 6.82, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 161280365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).