[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C18H16ClFN2O4 — CID 58086806

IUPAC[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOCCOc1ccc(F)c(C(=O)c2c[nH]c3ncc(OC)cc23)c1Cl
InChIInChI=1S/C18H16ClFN2O4/c1-24-5-6-26-14-4-3-13(20)15(16(14)19)17(23)12-9-22-18-11(12)7-10(25-2)8-21-18/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)
InChIKeyAEQFMWSGNHXKIU-UHFFFAOYSA-N
MW378.79 g/mol
LogP3.62
Rot. Bonds7

About [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086806) has the molecular formula C18H16ClFN2O4 and a molecular weight of 378.79 g/mol. Its IUPAC name is [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086806
Molecular FormulaC18H16ClFN2O4
Molecular Weight378.79 g/mol
Exact Mass378.08
IUPAC Name[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOCCOc1ccc(F)c(C(=O)c2c[nH]c3ncc(OC)cc23)c1Cl
InChIInChI=1S/C18H16ClFN2O4/c1-24-5-6-26-14-4-3-13(20)15(16(14)19)17(23)12-9-22-18-11(12)7-10(25-2)8-21-18/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)
InChIKeyAEQFMWSGNHXKIU-UHFFFAOYSA-N
XLogP3.62
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.62
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 [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086806) is [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COCCOc1ccc(F)c(C(=O)c2c[nH]c3ncc(OC)cc23)c1Cl.
What is the InChIKey of [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is AEQFMWSGNHXKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4/c1-24-5-6-26-14-4-3-13(20)15(16(14)19)17(23)12-9-22-18-11(12)7-10(25-2)8-21-18/h3-4,7-9H,5-6H2,1-2H3,(H,21,22).
What are the key properties of [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 378.79 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).