3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol

C14H9BrF2N2O — CID 58087513

IUPAC3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol
SMILESOc1ccc(F)c(Cc2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C14H9BrF2N2O/c15-8-4-9-7(5-18-14(9)19-6-8)3-10-11(16)1-2-12(20)13(10)17/h1-2,4-6,20H,3H2,(H,18,19)
InChIKeyLENFTZYXUPCTRN-UHFFFAOYSA-N
MW339.14 g/mol
LogP3.90
Rot. Bonds2

About 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol

3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol (PubChem CID 58087513) has the molecular formula C14H9BrF2N2O and a molecular weight of 339.14 g/mol. Its IUPAC name is 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol.

Molecular Properties

Compound Name3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol
PubChem CID58087513
Molecular FormulaC14H9BrF2N2O
Molecular Weight339.14 g/mol
Exact Mass337.99
IUPAC Name3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol
SMILESOc1ccc(F)c(Cc2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C14H9BrF2N2O/c15-8-4-9-7(5-18-14(9)19-6-8)3-10-11(16)1-2-12(20)13(10)17/h1-2,4-6,20H,3H2,(H,18,19)
InChIKeyLENFTZYXUPCTRN-UHFFFAOYSA-N
XLogP3.90
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol?
The IUPAC name of 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol (CID 58087513) is 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol.
What is the SMILES notation for 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol?
The canonical SMILES for 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol is Oc1ccc(F)c(Cc2c[nH]c3ncc(Br)cc23)c1F.
What is the InChIKey of 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol?
The InChIKey is LENFTZYXUPCTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2O/c15-8-4-9-7(5-18-14(9)19-6-8)3-10-11(16)1-2-12(20)13(10)17/h1-2,4-6,20H,3H2,(H,18,19).
What are the key properties of 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol?
3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol has a molecular weight of 339.14 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenol is sourced from PubChem (CID 58087513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).