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

C29H25ClFNO6 — CID 126117689

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

5-[(R)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126117689) has the molecular formula C29H25ClFNO6 and a molecular weight of 537.97 g/mol. Its IUPAC name is 5-[(R)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(R)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 126117689
• Molecular Formula: C29H25ClFNO6
• Molecular Weight: 537.97 g/mol
• Exact Mass: 537.14
• IUPAC Name: 5-[(R)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: COc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc(Cl)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C29H25ClFNO6/c1-29(2)37-27(33)25(28(34)38-29)24(20-14-32-22-7-5-4-6-19(20)22)17-12-21(30)26(23(13-17)35-3)36-15-16-8-10-18(31)11-9-16/h4-14,24-25,32H,15H2,1-3H3/t24-/m1/s1
• InChIKey: ADJHREQXMAUOED-XMMPIXPASA-N
• XLogP: 6.13
• TPSA: 86.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.97
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-[(R)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126117689) is 5-[(R)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

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

The canonical SMILES for 5-[(R)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc(Cl)c1OCc1ccc(F)cc1.

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

The InChIKey is ADJHREQXMAUOED-XMMPIXPASA-N. The full InChI is InChI=1S/C29H25ClFNO6/c1-29(2)37-27(33)25(28(34)38-29)24(20-14-32-22-7-5-4-6-19(20)22)17-12-21(30)26(23(13-17)35-3)36-15-16-8-10-18(31)11-9-16/h4-14,24-25,32H,15H2,1-3H3/t24-/m1/s1.

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

5-[(R)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 537.97 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126117689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).