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

C15H11BrF2N2O2 — CID 58086938

IUPAC3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol
SMILESCOC(c1c(F)ccc(O)c1F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C15H11BrF2N2O2/c1-22-14(12-10(17)2-3-11(21)13(12)18)9-6-20-15-8(9)4-7(16)5-19-15/h2-6,14,21H,1H3,(H,19,20)
InChIKeyCTVCYHPQRFRLAA-UHFFFAOYSA-N
MW369.17 g/mol
LogP4.05
Rot. Bonds3

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

3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol (PubChem CID 58086938) has the molecular formula C15H11BrF2N2O2 and a molecular weight of 369.17 g/mol. Its IUPAC name is 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol.

Molecular Properties

Compound Name3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol
PubChem CID58086938
Molecular FormulaC15H11BrF2N2O2
Molecular Weight369.17 g/mol
Exact Mass368.00
IUPAC Name3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol
SMILESCOC(c1c(F)ccc(O)c1F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C15H11BrF2N2O2/c1-22-14(12-10(17)2-3-11(21)13(12)18)9-6-20-15-8(9)4-7(16)5-19-15/h2-6,14,21H,1H3,(H,19,20)
InChIKeyCTVCYHPQRFRLAA-UHFFFAOYSA-N
XLogP4.05
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol?
The IUPAC name of 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol (CID 58086938) is 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol.
What is the SMILES notation for 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol?
The canonical SMILES for 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol is COC(c1c(F)ccc(O)c1F)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol?
The InChIKey is CTVCYHPQRFRLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O2/c1-22-14(12-10(17)2-3-11(21)13(12)18)9-6-20-15-8(9)4-7(16)5-19-15/h2-6,14,21H,1H3,(H,19,20).
What are the key properties of 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol?
3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol has a molecular weight of 369.17 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenol is sourced from PubChem (CID 58086938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).