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

C28H24ClNO5 — CID 126128110

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

5-[(R)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126128110) has the molecular formula C28H24ClNO5 and a molecular weight of 489.96 g/mol. Its IUPAC name is 5-[(R)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(R)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 126128110
• Molecular Formula: C28H24ClNO5
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.13
• IUPAC Name: 5-[(R)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: CC1(C)OC(=O)C([C@@H](c2ccccc2OCc2ccc(Cl)cc2)c2c[nH]c3ccccc23)C(=O)O1
• InChI: InChI=1S/C28H24ClNO5/c1-28(2)34-26(31)25(27(32)35-28)24(21-15-30-22-9-5-3-7-19(21)22)20-8-4-6-10-23(20)33-16-17-11-13-18(29)14-12-17/h3-15,24-25,30H,16H2,1-2H3/t24-/m0/s1
• InChIKey: WOMGIFMRWUFGBQ-DEOSSOPVSA-N
• XLogP: 5.98
• 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	489.96
LogP ≤ 5	5.98
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)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[(R)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126128110) is 5-[(R)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

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

The canonical SMILES for 5-[(R)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C([C@@H](c2ccccc2OCc2ccc(Cl)cc2)c2c[nH]c3ccccc23)C(=O)O1.

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

The InChIKey is WOMGIFMRWUFGBQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24ClNO5/c1-28(2)34-26(31)25(27(32)35-28)24(21-15-30-22-9-5-3-7-19(21)22)20-8-4-6-10-23(20)33-16-17-11-13-18(29)14-12-17/h3-15,24-25,30H,16H2,1-2H3/t24-/m0/s1.

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

5-[(R)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 489.96 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126128110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).