5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine

C18H17BrF2N2O3 — CID 70798912

IUPAC5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOCCOc1ccc(F)c(C(OC)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C18H17BrF2N2O3/c1-24-5-6-26-14-4-3-13(20)15(16(14)21)17(25-2)12-9-23-18-11(12)7-10(19)8-22-18/h3-4,7-9,17H,5-6H2,1-2H3,(H,22,23)
InChIKeyAJHVCYXAOKHRGD-UHFFFAOYSA-N
MW427.25 g/mol
LogP4.36
Rot. Bonds7

About 5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 70798912) has the molecular formula C18H17BrF2N2O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is 5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID70798912
Molecular FormulaC18H17BrF2N2O3
Molecular Weight427.25 g/mol
Exact Mass426.04
IUPAC Name5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOCCOc1ccc(F)c(C(OC)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C18H17BrF2N2O3/c1-24-5-6-26-14-4-3-13(20)15(16(14)21)17(25-2)12-9-23-18-11(12)7-10(19)8-22-18/h3-4,7-9,17H,5-6H2,1-2H3,(H,22,23)
InChIKeyAJHVCYXAOKHRGD-UHFFFAOYSA-N
XLogP4.36
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine (CID 70798912) is 5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine is COCCOc1ccc(F)c(C(OC)c2c[nH]c3ncc(Br)cc23)c1F.
What is the InChIKey of 5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is AJHVCYXAOKHRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O3/c1-24-5-6-26-14-4-3-13(20)15(16(14)21)17(25-2)12-9-23-18-11(12)7-10(19)8-22-18/h3-4,7-9,17H,5-6H2,1-2H3,(H,22,23).
What are the key properties of 5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 427.25 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70798912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).