[2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C24H21FN2O3 — CID 24953440

IUPAC[2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1c(OC(C)c2ccccc2F)cccc1C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C24H21FN2O3/c1-3-29-23-18(22(28)19-14-27-24-17(19)10-7-13-26-24)9-6-12-21(23)30-15(2)16-8-4-5-11-20(16)25/h4-15H,3H2,1-2H3,(H,26,27)
InChIKeyPOZRTZJAONOUGJ-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.47
Rot. Bonds7

About [2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 24953440) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID24953440
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name[2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1c(OC(C)c2ccccc2F)cccc1C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C24H21FN2O3/c1-3-29-23-18(22(28)19-14-27-24-17(19)10-7-13-26-24)9-6-12-21(23)30-15(2)16-8-4-5-11-20(16)25/h4-15H,3H2,1-2H3,(H,26,27)
InChIKeyPOZRTZJAONOUGJ-UHFFFAOYSA-N
XLogP5.47
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 24953440) is [2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is CCOc1c(OC(C)c2ccccc2F)cccc1C(=O)c1c[nH]c2ncccc12.
What is the InChIKey of [2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is POZRTZJAONOUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-3-29-23-18(22(28)19-14-27-24-17(19)10-7-13-26-24)9-6-12-21(23)30-15(2)16-8-4-5-11-20(16)25/h4-15H,3H2,1-2H3,(H,26,27).
What are the key properties of [2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 404.44 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-3-[1-(2-fluorophenyl)ethoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 24953440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).