4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C35H50B3BrF2N2O6 — CID 160650086

About 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160650086) has the molecular formula C35H50B3BrF2N2O6 and a molecular weight of 745.13 g/mol. Its IUPAC name is 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;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: 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160650086
• Molecular Formula: C35H50B3BrF2N2O6
• Molecular Weight: 745.13 g/mol
• Exact Mass: 744.31
• IUPAC Name: 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;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(C)OB(c2ccc(F)c3[nH]ccc23)OC1(C)C.Fc1ccc(Br)c2cc[nH]c12
• InChI: InChI=1S/C14H17BFNO2.C12H24B2O4.C8H5BrFN.CH4/c1-13(2)14(3,4)19-15(18-13)10-5-6-11(16)12-9(10)7-8-17-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-6-1-2-7(10)8-5(6)3-4-11-8;/h5-8,17H,1-4H3;1-8H3;1-4,11H;1H4
• InChIKey: RKHNBADWUMRZGR-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 86.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.13
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;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 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160650086) is 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;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 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;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 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;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(C)OB(c2ccc(F)c3[nH]ccc23)OC1(C)C.Fc1ccc(Br)c2cc[nH]c12.

What is the InChIKey of 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;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 RKHNBADWUMRZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BFNO2.C12H24B2O4.C8H5BrFN.CH4/c1-13(2)14(3,4)19-15(18-13)10-5-6-11(16)12-9(10)7-8-17-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-6-1-2-7(10)8-5(6)3-4-11-8;/h5-8,17H,1-4H3;1-8H3;1-4,11H;1H4.

What are the key properties of 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;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 745.13 g/mol, XLogP of 8.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;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 160650086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).