2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol

C16H13BrF2N2O3 — CID 58065991

IUPAC2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol
SMILESOCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C16H13BrF2N2O3/c17-8-5-9-10(7-21-16(9)20-6-8)15(23)13-11(18)1-2-12(14(13)19)24-4-3-22/h1-2,5-7,15,22-23H,3-4H2,(H,20,21)
InChIKeyDNVLLGLQZVPJBQ-UHFFFAOYSA-N
MW399.19 g/mol
LogP3.06
Rot. Bonds5

About 2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol

2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol (PubChem CID 58065991) has the molecular formula C16H13BrF2N2O3 and a molecular weight of 399.19 g/mol. Its IUPAC name is 2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol
PubChem CID58065991
Molecular FormulaC16H13BrF2N2O3
Molecular Weight399.19 g/mol
Exact Mass398.01
IUPAC Name2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol
SMILESOCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C16H13BrF2N2O3/c17-8-5-9-10(7-21-16(9)20-6-8)15(23)13-11(18)1-2-12(14(13)19)24-4-3-22/h1-2,5-7,15,22-23H,3-4H2,(H,20,21)
InChIKeyDNVLLGLQZVPJBQ-UHFFFAOYSA-N
XLogP3.06
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol?
The IUPAC name of 2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol (CID 58065991) is 2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol.
What is the SMILES notation for 2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol?
The canonical SMILES for 2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol is OCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1F.
What is the InChIKey of 2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol?
The InChIKey is DNVLLGLQZVPJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N2O3/c17-8-5-9-10(7-21-16(9)20-6-8)15(23)13-11(18)1-2-12(14(13)19)24-4-3-22/h1-2,5-7,15,22-23H,3-4H2,(H,20,21).
What are the key properties of 2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol?
2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol has a molecular weight of 399.19 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol is sourced from PubChem (CID 58065991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).