4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine

C22H20FN3O2S — CID 90226222

IUPAC4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine
SMILESCOc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(N4CCOCC4)s3)cc12
InChIInChI=1S/C22H20FN3O2S/c1-27-21-15(3-2-4-18(21)23)17-13-25-22-16(17)11-14(12-24-22)19-5-6-20(29-19)26-7-9-28-10-8-26/h2-6,11-13H,7-10H2,1H3,(H,24,25)
InChIKeyXKVMTWNFEULQHY-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.94
Rot. Bonds4

About 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine

4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine (PubChem CID 90226222) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine
PubChem CID90226222
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine
SMILESCOc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(N4CCOCC4)s3)cc12
InChIInChI=1S/C22H20FN3O2S/c1-27-21-15(3-2-4-18(21)23)17-13-25-22-16(17)11-14(12-24-22)19-5-6-20(29-19)26-7-9-28-10-8-26/h2-6,11-13H,7-10H2,1H3,(H,24,25)
InChIKeyXKVMTWNFEULQHY-UHFFFAOYSA-N
XLogP4.94
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine?
The IUPAC name of 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine (CID 90226222) is 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine is COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(N4CCOCC4)s3)cc12.
What is the InChIKey of 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine?
The InChIKey is XKVMTWNFEULQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-27-21-15(3-2-4-18(21)23)17-13-25-22-16(17)11-14(12-24-22)19-5-6-20(29-19)26-7-9-28-10-8-26/h2-6,11-13H,7-10H2,1H3,(H,24,25).
What are the key properties of 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine?
4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine has a molecular weight of 409.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine is sourced from PubChem (CID 90226222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).