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

C28H22Cl2INO5 — CID 126123748

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

5-[(R)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126123748) has the molecular formula C28H22Cl2INO5 and a molecular weight of 650.30 g/mol. Its IUPAC name is 5-[(R)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(R)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 126123748
• Molecular Formula: C28H22Cl2INO5
• Molecular Weight: 650.30 g/mol
• Exact Mass: 648.99
• IUPAC Name: 5-[(R)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: CC1(C)OC(=O)C([C@H](c2ccc(OCc3ccc(Cl)cc3Cl)c(I)c2)c2c[nH]c3ccccc23)C(=O)O1
• InChI: InChI=1S/C28H22Cl2INO5/c1-28(2)36-26(33)25(27(34)37-28)24(19-13-32-22-6-4-3-5-18(19)22)15-8-10-23(21(31)11-15)35-14-16-7-9-17(29)12-20(16)30/h3-13,24-25,32H,14H2,1-2H3/t24-/m1/s1
• InChIKey: LVVIHKZCJRVVDY-XMMPIXPASA-N
• XLogP: 7.24
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.30
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[(R)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126123748) is 5-[(R)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

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

The canonical SMILES for 5-[(R)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C([C@H](c2ccc(OCc3ccc(Cl)cc3Cl)c(I)c2)c2c[nH]c3ccccc23)C(=O)O1.

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

The InChIKey is LVVIHKZCJRVVDY-XMMPIXPASA-N. The full InChI is InChI=1S/C28H22Cl2INO5/c1-28(2)36-26(33)25(27(34)37-28)24(19-13-32-22-6-4-3-5-18(19)22)15-8-10-23(21(31)11-15)35-14-16-7-9-17(29)12-20(16)30/h3-13,24-25,32H,14H2,1-2H3/t24-/m1/s1.

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

5-[(R)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 650.30 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126123748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).