5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine

C16H19BBrFN2O2 — CID 171112742

IUPAC5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc2cc(Br)cnc2[nH]1
InChIInChI=1S/C16H19BBrFN2O2/c1-9(12-7-10-6-11(18)8-20-14(10)21-12)13(19)17-22-15(2,3)16(4,5)23-17/h6-8H,1-5H3,(H,20,21)
InChIKeyOIGJZEXYXFBHGM-UHFFFAOYSA-N
MW381.05 g/mol
LogP4.66
Rot. Bonds2

About 5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 171112742) has the molecular formula C16H19BBrFN2O2 and a molecular weight of 381.05 g/mol. Its IUPAC name is 5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID171112742
Molecular FormulaC16H19BBrFN2O2
Molecular Weight381.05 g/mol
Exact Mass380.07
IUPAC Name5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc2cc(Br)cnc2[nH]1
InChIInChI=1S/C16H19BBrFN2O2/c1-9(12-7-10-6-11(18)8-20-14(10)21-12)13(19)17-22-15(2,3)16(4,5)23-17/h6-8H,1-5H3,(H,20,21)
InChIKeyOIGJZEXYXFBHGM-UHFFFAOYSA-N
XLogP4.66
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.05
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

2-[1-(4-bromophenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
CID 127040025
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 24208789
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 49758871
4-Bromo-2-methyl-1H-pyrrolo(2,3-b)pyridine
CID 52987786
5-bromo-4-methyl-1H-pyrrolo[2,3-b]pyridine
CID 40152257
5-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 45361779
5-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 46318180
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 49758872
5-Bromo-2-ethyl-3-iodo-1H-pyrrolo(2,3-b)pyridine
CID 49761625
5-Bromo-1H-pyrrolo(2,3-b)pyridine-6-carbonitrile
CID 53412943
3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 72207585
5-bromo-3-ethyl-1H-pyrrolo[2,3-b]pyridine
CID 123997708

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 171112742) is 5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc2cc(Br)cnc2[nH]1.
What is the InChIKey of 5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OIGJZEXYXFBHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BBrFN2O2/c1-9(12-7-10-6-11(18)8-20-14(10)21-12)13(19)17-22-15(2,3)16(4,5)23-17/h6-8H,1-5H3,(H,20,21).
What are the key properties of 5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine?
5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 381.05 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 171112742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).