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

C13H16BBrN2O2 — CID 45361779

IUPAC5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2c[nH]c3ncc(Br)cc23)OC1(C)C
InChIInChI=1S/C13H16BBrN2O2/c1-12(2)13(3,4)19-14(18-12)10-7-17-11-9(10)5-8(15)6-16-11/h5-7H,1-4H3,(H,16,17)
InChIKeyHBAJAQXOPJTWPI-UHFFFAOYSA-N
MW323.00 g/mol
LogP2.62
Rot. Bonds1

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

5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 45361779) has the molecular formula C13H16BBrN2O2 and a molecular weight of 323.00 g/mol. Its IUPAC name is 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID45361779
Molecular FormulaC13H16BBrN2O2
Molecular Weight323.00 g/mol
Exact Mass322.05
IUPAC Name5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2c[nH]c3ncc(Br)cc23)OC1(C)C
InChIInChI=1S/C13H16BBrN2O2/c1-12(2)13(3,4)19-14(18-12)10-7-17-11-9(10)5-8(15)6-16-11/h5-7H,1-4H3,(H,16,17)
InChIKeyHBAJAQXOPJTWPI-UHFFFAOYSA-N
XLogP2.62
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.00
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1H-pyrrolo[2,3-b]pyridine
CID 10307932
3-Bromo-1H-pyrrolo[2,3-b]pyridine
CID 5523659
4-Bromo-1H-pyrrolo[2,3-b]pyridine
CID 22273643
6-Bromo-7-azaindole
CID 11159915
5-bromo-3-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 49830292
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 24208789
5-Bromo-3-iodo-1H-pyrrolo(2,3-b)pyridine
CID 24229212
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 49758871
3-bromo-5-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 68936519
1-(5-bromo-1-butylpyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine
CID 145981198
5-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 28058793
5-bromo-4-methyl-1H-pyrrolo[2,3-b]pyridine
CID 40152257

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 45361779) is 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is CC1(C)OB(c2c[nH]c3ncc(Br)cc23)OC1(C)C.
What is the InChIKey of 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HBAJAQXOPJTWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BBrN2O2/c1-12(2)13(3,4)19-14(18-12)10-7-17-11-9(10)5-8(15)6-16-11/h5-7H,1-4H3,(H,16,17).
What are the key properties of 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 323.00 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 45361779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).