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

C23H18ClFN2O3 — CID 24953435

IUPAC[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C23H18ClFN2O3/c1-2-29-22-17(21(28)18-12-27-23-16(18)6-4-10-26-23)5-3-7-20(22)30-13-14-8-9-15(24)11-19(14)25/h3-12H,2,13H2,1H3,(H,26,27)
InChIKeyLBNTZANRFWJDIN-UHFFFAOYSA-N
MW424.86 g/mol
LogP5.56
Rot. Bonds7

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

[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 24953435) has the molecular formula C23H18ClFN2O3 and a molecular weight of 424.86 g/mol. Its IUPAC name is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID24953435
Molecular FormulaC23H18ClFN2O3
Molecular Weight424.86 g/mol
Exact Mass424.10
IUPAC Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C23H18ClFN2O3/c1-2-29-22-17(21(28)18-12-27-23-16(18)6-4-10-26-23)5-3-7-20(22)30-13-14-8-9-15(24)11-19(14)25/h3-12H,2,13H2,1H3,(H,26,27)
InChIKeyLBNTZANRFWJDIN-UHFFFAOYSA-N
XLogP5.56
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.86
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 24953435) is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is CCOc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)c1c[nH]c2ncccc12.
What is the InChIKey of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is LBNTZANRFWJDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3/c1-2-29-22-17(21(28)18-12-27-23-16(18)6-4-10-26-23)5-3-7-20(22)30-13-14-8-9-15(24)11-19(14)25/h3-12H,2,13H2,1H3,(H,26,27).
What are the key properties of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 424.86 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 24953435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).