ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C22H22FN3O3 — CID 90420521

IUPACethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2=CCNCC2)[nH]c2nccc(-c3cc(F)ccc3OC)c12
InChIInChI=1S/C22H22FN3O3/c1-3-29-22(27)19-18-15(16-12-14(23)4-5-17(16)28-2)8-11-25-21(18)26-20(19)13-6-9-24-10-7-13/h4-6,8,11-12,24H,3,7,9-10H2,1-2H3,(H,25,26)
InChIKeyLLCRTWYUMAFZHL-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.93
Rot. Bonds5

About ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 90420521) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID90420521
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Nameethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2=CCNCC2)[nH]c2nccc(-c3cc(F)ccc3OC)c12
InChIInChI=1S/C22H22FN3O3/c1-3-29-22(27)19-18-15(16-12-14(23)4-5-17(16)28-2)8-11-25-21(18)26-20(19)13-6-9-24-10-7-13/h4-6,8,11-12,24H,3,7,9-10H2,1-2H3,(H,25,26)
InChIKeyLLCRTWYUMAFZHL-UHFFFAOYSA-N
XLogP3.93
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 90420521) is ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(C2=CCNCC2)[nH]c2nccc(-c3cc(F)ccc3OC)c12.
What is the InChIKey of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is LLCRTWYUMAFZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-3-29-22(27)19-18-15(16-12-14(23)4-5-17(16)28-2)8-11-25-21(18)26-20(19)13-6-9-24-10-7-13/h4-6,8,11-12,24H,3,7,9-10H2,1-2H3,(H,25,26).
What are the key properties of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 90420521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).