5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C30H29NO6 — CID 126123889

About 5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126123889) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is 5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 126123889
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: 5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(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)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-4-34-25-16-20(14-15-24(25)35-18-19-10-6-5-7-11-19)26(22-17-31-23-13-9-8-12-21(22)23)27-28(32)36-30(2,3)37-29(27)33/h5-17,26-27,31H,4,18H2,1-3H3/t26-/m0/s1
• InChIKey: PHEVFRZSUZMNHE-SANMLTNESA-N
• XLogP: 5.73
• TPSA: 86.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.73
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-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126123889) is 5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

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

The canonical SMILES for 5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(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)ccc1OCc1ccccc1.

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

The InChIKey is PHEVFRZSUZMNHE-SANMLTNESA-N. The full InChI is InChI=1S/C30H29NO6/c1-4-34-25-16-20(14-15-24(25)35-18-19-10-6-5-7-11-19)26(22-17-31-23-13-9-8-12-21(22)23)27-28(32)36-30(2,3)37-29(27)33/h5-17,26-27,31H,4,18H2,1-3H3/t26-/m0/s1.

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

5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 499.56 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126123889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).