3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C17H16ClFN2O2 — CID 24953789

IUPAC3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOCCOc1ccc(F)c(Cc2c[nH]c3ncccc23)c1Cl
InChIInChI=1S/C17H16ClFN2O2/c1-22-7-8-23-15-5-4-14(19)13(16(15)18)9-11-10-21-17-12(11)3-2-6-20-17/h2-6,10H,7-9H2,1H3,(H,20,21)
InChIKeyJQIIZPOEKCTWQJ-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.97
Rot. Bonds6

About 3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24953789) has the molecular formula C17H16ClFN2O2 and a molecular weight of 334.78 g/mol. Its IUPAC name is 3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID24953789
Molecular FormulaC17H16ClFN2O2
Molecular Weight334.78 g/mol
Exact Mass334.09
IUPAC Name3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOCCOc1ccc(F)c(Cc2c[nH]c3ncccc23)c1Cl
InChIInChI=1S/C17H16ClFN2O2/c1-22-7-8-23-15-5-4-14(19)13(16(15)18)9-11-10-21-17-12(11)3-2-6-20-17/h2-6,10H,7-9H2,1H3,(H,20,21)
InChIKeyJQIIZPOEKCTWQJ-UHFFFAOYSA-N
XLogP3.97
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 24953789) is 3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is COCCOc1ccc(F)c(Cc2c[nH]c3ncccc23)c1Cl.
What is the InChIKey of 3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JQIIZPOEKCTWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O2/c1-22-7-8-23-15-5-4-14(19)13(16(15)18)9-11-10-21-17-12(11)3-2-6-20-17/h2-6,10H,7-9H2,1H3,(H,20,21).
What are the key properties of 3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 334.78 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24953789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).