4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one

C20H17FN2O2 — CID 90413654

About 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one (PubChem CID 90413654) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one.

Molecular Properties

• Compound Name: 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one
• PubChem CID: 90413654
• Molecular Formula: C20H17FN2O2
• Molecular Weight: 336.37 g/mol
• Exact Mass: 336.13
• IUPAC Name: 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(=O)CC3)cc12
• InChI: InChI=1S/C20H17FN2O2/c1-25-19-7-4-13(21)10-16(19)15-8-9-22-20-17(15)11-18(23-20)12-2-5-14(24)6-3-12/h2,4,7-11H,3,5-6H2,1H3,(H,22,23)
• InChIKey: JNOFCFHRZORGGO-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.37
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one?

The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one (CID 90413654) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one.

What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one?

The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(=O)CC3)cc12.

What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one?

The InChIKey is JNOFCFHRZORGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-25-19-7-4-13(21)10-16(19)15-8-9-22-20-17(15)11-18(23-20)12-2-5-14(24)6-3-12/h2,4,7-11H,3,5-6H2,1H3,(H,22,23).

What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one?

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one has a molecular weight of 336.37 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one is sourced from PubChem (CID 90413654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).