6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole

C18H22BBrFNO2 — CID 171113298

IUPAC6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(C)c2cc(Br)ccc12
InChIInChI=1S/C18H22BBrFNO2/c1-11(16(21)19-23-17(2,3)18(4,5)24-19)14-10-22(6)15-9-12(20)7-8-13(14)15/h7-10H,1-6H3
InChIKeyYXIMDQTYNFGXRB-UHFFFAOYSA-N
MW394.09 g/mol
LogP5.27
Rot. Bonds2

About 6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole

6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole (PubChem CID 171113298) has the molecular formula C18H22BBrFNO2 and a molecular weight of 394.09 g/mol. Its IUPAC name is 6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole.

Molecular Properties

Compound Name6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole
PubChem CID171113298
Molecular FormulaC18H22BBrFNO2
Molecular Weight394.09 g/mol
Exact Mass393.09
IUPAC Name6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(C)c2cc(Br)ccc12
InChIInChI=1S/C18H22BBrFNO2/c1-11(16(21)19-23-17(2,3)18(4,5)24-19)14-10-22(6)15-9-12(20)7-8-13(14)15/h7-10H,1-6H3
InChIKeyYXIMDQTYNFGXRB-UHFFFAOYSA-N
XLogP5.27
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.09
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-1-methyl-1H-indole
CID 15546854
3-Bromo-1-methyl-1H-indole
CID 13357736
1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 16217778
4-Bromo-1-methyl-1H-indole
CID 22558937
2-Bromo-9-hexyl-9H-carbazole
CID 86070322
6-Bromo-1-[2-(4-methyl-[1,4]diazepan-1-yl)-ethyl]-1H-indole
CID 44460471
6-Bromo-1-{2-[4-(2,2-dimethyl-propyl)-[1,4]diazepan-1-yl]-ethyl}-1H-indole
CID 44461052
6-Bromo-1-[2-(4-isobutyl-[1,4]diazepan-1-yl)-ethyl]-1H-indole
CID 44461069
6-Bromo-1-[2-(4-isopropyl-[1,4]diazepan-1-yl)-ethyl]-1H-indole
CID 44461070
2-[6-Bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide
CID 70686040
[6-Bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide
CID 70694414
2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 162669345

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole?
The IUPAC name of 6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole (CID 171113298) is 6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole.
What is the SMILES notation for 6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole?
The canonical SMILES for 6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(C)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole?
The InChIKey is YXIMDQTYNFGXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BBrFNO2/c1-11(16(21)19-23-17(2,3)18(4,5)24-19)14-10-22(6)15-9-12(20)7-8-13(14)15/h7-10H,1-6H3.
What are the key properties of 6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole?
6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole has a molecular weight of 394.09 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole is sourced from PubChem (CID 171113298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).