[2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C23H17F3N2O3 — CID 24953438

IUPAC[2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1c(OCc2c(F)cc(F)cc2F)cccc1C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C23H17F3N2O3/c1-2-30-22-15(21(29)16-11-28-23-14(16)6-4-8-27-23)5-3-7-20(22)31-12-17-18(25)9-13(24)10-19(17)26/h3-11H,2,12H2,1H3,(H,27,28)
InChIKeyFBVZNBAPPFGMJF-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.19
Rot. Bonds7

About [2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 24953438) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is [2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID24953438
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name[2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1c(OCc2c(F)cc(F)cc2F)cccc1C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C23H17F3N2O3/c1-2-30-22-15(21(29)16-11-28-23-14(16)6-4-8-27-23)5-3-7-20(22)31-12-17-18(25)9-13(24)10-19(17)26/h3-11H,2,12H2,1H3,(H,27,28)
InChIKeyFBVZNBAPPFGMJF-UHFFFAOYSA-N
XLogP5.19
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 24953438) is [2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is CCOc1c(OCc2c(F)cc(F)cc2F)cccc1C(=O)c1c[nH]c2ncccc12.
What is the InChIKey of [2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is FBVZNBAPPFGMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-2-30-22-15(21(29)16-11-28-23-14(16)6-4-8-27-23)5-3-7-20(22)31-12-17-18(25)9-13(24)10-19(17)26/h3-11H,2,12H2,1H3,(H,27,28).
What are the key properties of [2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 426.39 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 24953438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).