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

C17H20BBrFNO2 — CID 171114443

IUPAC6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-indole
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H20BBrFNO2/c1-10(13-9-21-14-8-11(19)6-7-12(13)14)15(20)18-22-16(2,3)17(4,5)23-18/h6-9,21H,1-5H3
InChIKeyMSHZWJRCLKMWLE-UHFFFAOYSA-N
MW380.07 g/mol
LogP5.26
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]-1H-indole

6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-indole (PubChem CID 171114443) has the molecular formula C17H20BBrFNO2 and a molecular weight of 380.07 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]-1H-indole.

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]-1H-indole
PubChem CID171114443
Molecular FormulaC17H20BBrFNO2
Molecular Weight380.07 g/mol
Exact Mass379.08
IUPAC Name6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-indole
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H20BBrFNO2/c1-10(13-9-21-14-8-11(19)6-7-12(13)14)15(20)18-22-16(2,3)17(4,5)23-18/h6-9,21H,1-5H3
InChIKeyMSHZWJRCLKMWLE-UHFFFAOYSA-N
XLogP5.26
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.07
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Bromoindole
CID 676493
6-Bromo-2-(1,1-dimethyl-2-propen-1-yl)-N-methyl-1H-indole-3-ethanamine
CID 637026
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 127036953
2-(6-bromo-1H-indol-3-yl)ethanamine
CID 180714
4-Bromoindole
CID 676494
3-Bromo-1h-indole
CID 2763277
6-bromo-3-(pyridin-4-yl)-1H-indole
CID 44410796
3-(4-bromo-1H-indol-3-yl)-N,N-dimethylcyclopentanamine
CID 10040854
3-(5-Bromo-1H-indol-3-yl)-N,N-dimethylpropan-1-amine
CID 11426012
3-(6-bromo-1H-indol-3-yl)-N,N-dimethylcyclopentanamine
CID 11722722
6-Bromo-3-(4-bromophenyl)-1H-indole
CID 118648675
2-[3-(2-aminoethyl)-6-bromo-1H-indol-2-yl]-2-(6-bromo-1H-indol-3-yl)ethanamine
CID 10254385

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]-1H-indole?
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]-1H-indole (CID 171114443) is 6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-indole.
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]-1H-indole?
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]-1H-indole is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1c[nH]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]-1H-indole?
The InChIKey is MSHZWJRCLKMWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BBrFNO2/c1-10(13-9-21-14-8-11(19)6-7-12(13)14)15(20)18-22-16(2,3)17(4,5)23-18/h6-9,21H,1-5H3.
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]-1H-indole?
6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-indole has a molecular weight of 380.07 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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]-1H-indole is sourced from PubChem (CID 171114443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).