[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C24H20ClFN2O4 — CID 58086972

IUPAC[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)c1c[nH]c2ncc(OC)cc12
InChIInChI=1S/C24H20ClFN2O4/c1-3-31-23-17(22(29)19-12-28-24-18(19)10-16(30-2)11-27-24)5-4-6-21(23)32-13-14-7-8-15(25)9-20(14)26/h4-12H,3,13H2,1-2H3,(H,27,28)
InChIKeyVJUOJZDFECXPGX-UHFFFAOYSA-N
MW454.89 g/mol
LogP5.57
Rot. Bonds8

About [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086972) has the molecular formula C24H20ClFN2O4 and a molecular weight of 454.89 g/mol. Its IUPAC name is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086972
Molecular FormulaC24H20ClFN2O4
Molecular Weight454.89 g/mol
Exact Mass454.11
IUPAC Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)c1c[nH]c2ncc(OC)cc12
InChIInChI=1S/C24H20ClFN2O4/c1-3-31-23-17(22(29)19-12-28-24-18(19)10-16(30-2)11-27-24)5-4-6-21(23)32-13-14-7-8-15(25)9-20(14)26/h4-12H,3,13H2,1-2H3,(H,27,28)
InChIKeyVJUOJZDFECXPGX-UHFFFAOYSA-N
XLogP5.57
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.89
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086972) is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is CCOc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)c1c[nH]c2ncc(OC)cc12.
What is the InChIKey of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is VJUOJZDFECXPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O4/c1-3-31-23-17(22(29)19-12-28-24-18(19)10-16(30-2)11-27-24)5-4-6-21(23)32-13-14-7-8-15(25)9-20(14)26/h4-12H,3,13H2,1-2H3,(H,27,28).
What are the key properties of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 454.89 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).