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

C34H46B3BrF2N2O6 — CID 159472276

IUPAC4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(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
InChIInChI=1S/C14H17BFNO2.C12H24B2O4.C8H5BrFN/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
InChIKeyLVYKXFUBSSPSRX-UHFFFAOYSA-N
MW729.09 g/mol
LogP7.92
Rot. Bonds2

About 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159472276) has the molecular formula C34H46B3BrF2N2O6 and a molecular weight of 729.09 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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159472276
Molecular FormulaC34H46B3BrF2N2O6
Molecular Weight729.09 g/mol
Exact Mass728.28
IUPAC Name4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(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
InChIInChI=1S/C14H17BFNO2.C12H24B2O4.C8H5BrFN/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
InChIKeyLVYKXFUBSSPSRX-UHFFFAOYSA-N
XLogP7.92
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.09
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-bromo-1-ethyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane
CID 157397912
N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159085296
CID 168336037
CID 168336037
6-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
CID 171109872
4-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
CID 171109873
4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole
CID 171110059
6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-indole
CID 171114443
6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157060759
1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157123579
N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157214412
4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157356487
4-bromo-1H-indole;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157606381

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;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159472276) is 4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;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;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is 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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is LVYKXFUBSSPSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BFNO2.C12H24B2O4.C8H5BrFN/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.
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;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;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 729.09 g/mol, XLogP of 7.92, 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;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 159472276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).