2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione

C25H21FN2O3S — CID 67005815

About 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione

2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione (PubChem CID 67005815) has the molecular formula C25H21FN2O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione
• PubChem CID: 67005815
• Molecular Formula: C25H21FN2O3S
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.13
• IUPAC Name: 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione
• SMILES: CC1(C)CC(=O)C(c2cc(O)ccc2F)(c2c[nH]c3ncc(-c4ccsc4)cc23)C(=O)C1
• InChI: InChI=1S/C25H21FN2O3S/c1-24(2)9-21(30)25(22(31)10-24,18-8-16(29)3-4-20(18)26)19-12-28-23-17(19)7-15(11-27-23)14-5-6-32-13-14/h3-8,11-13,29H,9-10H2,1-2H3,(H,27,28)
• InChIKey: UYGMIVZCUBCJAJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione?

The IUPAC name of 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione (CID 67005815) is 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione.

What is the SMILES notation for 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione?

The canonical SMILES for 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione is CC1(C)CC(=O)C(c2cc(O)ccc2F)(c2c[nH]c3ncc(-c4ccsc4)cc23)C(=O)C1.

What is the InChIKey of 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione?

The InChIKey is UYGMIVZCUBCJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3S/c1-24(2)9-21(30)25(22(31)10-24,18-8-16(29)3-4-20(18)26)19-12-28-23-17(19)7-15(11-27-23)14-5-6-32-13-14/h3-8,11-13,29H,9-10H2,1-2H3,(H,27,28).

What are the key properties of 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione?

2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione has a molecular weight of 448.52 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 67005815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).