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

C28H22Cl3NO5 — CID 126116226

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

5-[(R)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126116226) has the molecular formula C28H22Cl3NO5 and a molecular weight of 558.85 g/mol. Its IUPAC name is 5-[(R)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(R)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 126116226
• Molecular Formula: C28H22Cl3NO5
• Molecular Weight: 558.85 g/mol
• Exact Mass: 557.06
• IUPAC Name: 5-[(R)-[3,5-dichloro-4-[(2-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](c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)c2c[nH]c3ccccc23)C(=O)O1
• InChI: InChI=1S/C28H22Cl3NO5/c1-28(2)36-26(33)24(27(34)37-28)23(18-13-32-22-10-6-4-8-17(18)22)16-11-20(30)25(21(31)12-16)35-14-15-7-3-5-9-19(15)29/h3-13,23-24,32H,14H2,1-2H3/t23-/m1/s1
• InChIKey: NRZPVKQZMHNYKW-HSZRJFAPSA-N
• XLogP: 7.29
• 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	558.85
LogP ≤ 5	7.29
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)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[(R)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126116226) is 5-[(R)-[3,5-dichloro-4-[(2-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)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The canonical SMILES for 5-[(R)-[3,5-dichloro-4-[(2-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](c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)c2c[nH]c3ccccc23)C(=O)O1.

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

The InChIKey is NRZPVKQZMHNYKW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H22Cl3NO5/c1-28(2)36-26(33)24(27(34)37-28)23(18-13-32-22-10-6-4-8-17(18)22)16-11-20(30)25(21(31)12-16)35-14-15-7-3-5-9-19(15)29/h3-13,23-24,32H,14H2,1-2H3/t23-/m1/s1.

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

5-[(R)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 558.85 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126116226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).