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

C25H26INO6 — CID 126127448

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

5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126127448) has the molecular formula C25H26INO6 and a molecular weight of 563.39 g/mol. Its IUPAC name is 5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 126127448
• Molecular Formula: C25H26INO6
• Molecular Weight: 563.39 g/mol
• Exact Mass: 563.08
• IUPAC Name: 5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: CCOc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc(I)c1OCC
• InChI: InChI=1S/C25H26INO6/c1-5-30-19-12-14(11-17(26)22(19)31-6-2)20(16-13-27-18-10-8-7-9-15(16)18)21-23(28)32-25(3,4)33-24(21)29/h7-13,20-21,27H,5-6H2,1-4H3/t20-/m1/s1
• InChIKey: YOFZQKJMJRREIG-HXUWFJFHSA-N
• XLogP: 5.15
• TPSA: 86.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.39
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126127448) is 5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

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

The canonical SMILES for 5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc(I)c1OCC.

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

The InChIKey is YOFZQKJMJRREIG-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26INO6/c1-5-30-19-12-14(11-17(26)22(19)31-6-2)20(16-13-27-18-10-8-7-9-15(16)18)21-23(28)32-25(3,4)33-24(21)29/h7-13,20-21,27H,5-6H2,1-4H3/t20-/m1/s1.

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

5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 563.39 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126127448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).