5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C28H24FNO5 — CID 126115856

About 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126115856) has the molecular formula C28H24FNO5 and a molecular weight of 473.50 g/mol. Its IUPAC name is 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 126115856
• Molecular Formula: C28H24FNO5
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.16
• IUPAC Name: 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: CC1(C)OC(=O)C([C@H](c2ccc(OCc3cccc(F)c3)cc2)c2c[nH]c3ccccc23)C(=O)O1
• InChI: InChI=1S/C28H24FNO5/c1-28(2)34-26(31)25(27(32)35-28)24(22-15-30-23-9-4-3-8-21(22)23)18-10-12-20(13-11-18)33-16-17-6-5-7-19(29)14-17/h3-15,24-25,30H,16H2,1-2H3/t24-/m1/s1
• InChIKey: GUCWZVFMQXTEPJ-XMMPIXPASA-N
• XLogP: 5.47
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
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 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126115856) is 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

What is the SMILES notation for 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The canonical SMILES for 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C([C@H](c2ccc(OCc3cccc(F)c3)cc2)c2c[nH]c3ccccc23)C(=O)O1.

What is the InChIKey of 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The InChIKey is GUCWZVFMQXTEPJ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H24FNO5/c1-28(2)34-26(31)25(27(32)35-28)24(22-15-30-23-9-4-3-8-21(22)23)18-10-12-20(13-11-18)33-16-17-6-5-7-19(29)14-17/h3-15,24-25,30H,16H2,1-2H3/t24-/m1/s1.

What are the key properties of 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 473.50 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126115856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).