5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C20H22ClFN2O4 — CID 58086240

IUPAC5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOCCOCCOc1cc(F)c(Cc2c[nH]c3ncc(Cl)cc23)cc1OC
InChIInChI=1S/C20H22ClFN2O4/c1-25-3-4-27-5-6-28-19-10-17(22)13(8-18(19)26-2)7-14-11-23-20-16(14)9-15(21)12-24-20/h8-12H,3-7H2,1-2H3,(H,23,24)
InChIKeyNEYVXLROJXXCKI-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.00
Rot. Bonds10

About 5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58086240) has the molecular formula C20H22ClFN2O4 and a molecular weight of 408.86 g/mol. Its IUPAC name is 5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58086240
Molecular FormulaC20H22ClFN2O4
Molecular Weight408.86 g/mol
Exact Mass408.13
IUPAC Name5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOCCOCCOc1cc(F)c(Cc2c[nH]c3ncc(Cl)cc23)cc1OC
InChIInChI=1S/C20H22ClFN2O4/c1-25-3-4-27-5-6-28-19-10-17(22)13(8-18(19)26-2)7-14-11-23-20-16(14)9-15(21)12-24-20/h8-12H,3-7H2,1-2H3,(H,23,24)
InChIKeyNEYVXLROJXXCKI-UHFFFAOYSA-N
XLogP4.00
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58086240) is 5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is COCCOCCOc1cc(F)c(Cc2c[nH]c3ncc(Cl)cc23)cc1OC.
What is the InChIKey of 5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is NEYVXLROJXXCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O4/c1-25-3-4-27-5-6-28-19-10-17(22)13(8-18(19)26-2)7-14-11-23-20-16(14)9-15(21)12-24-20/h8-12H,3-7H2,1-2H3,(H,23,24).
What are the key properties of 5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 408.86 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58086240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).