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

C26H28FN3O4 — CID 118897307

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

2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]oxy-1-morpholin-4-ylethanone (PubChem CID 118897307) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]oxy-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]oxy-1-morpholin-4-ylethanone
• PubChem CID: 118897307
• Molecular Formula: C26H28FN3O4
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.21
• IUPAC Name: 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]oxy-1-morpholin-4-ylethanone
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(OCC(=O)N4CCOCC4)CC3)cc12
• InChI: InChI=1S/C26H28FN3O4/c1-32-24-7-4-18(27)14-21(24)20-8-9-28-26-22(20)15-23(29-26)17-2-5-19(6-3-17)34-16-25(31)30-10-12-33-13-11-30/h2,4,7-9,14-15,19H,3,5-6,10-13,16H2,1H3,(H,28,29)
• InChIKey: GANWMSGKVWITOL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]oxy-1-morpholin-4-ylethanone (CID 118897307) is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]oxy-1-morpholin-4-ylethanone.

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

The canonical SMILES for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]oxy-1-morpholin-4-ylethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(OCC(=O)N4CCOCC4)CC3)cc12.

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

The InChIKey is GANWMSGKVWITOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-32-24-7-4-18(27)14-21(24)20-8-9-28-26-22(20)15-23(29-26)17-2-5-19(6-3-17)34-16-25(31)30-10-12-33-13-11-30/h2,4,7-9,14-15,19H,3,5-6,10-13,16H2,1H3,(H,28,29).

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

2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]oxy-1-morpholin-4-ylethanone has a molecular weight of 465.53 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]oxy-1-morpholin-4-ylethanone is sourced from PubChem (CID 118897307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).