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

C30H28ClNO6 — CID 126122855

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

5-[(S)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126122855) has the molecular formula C30H28ClNO6 and a molecular weight of 534.01 g/mol. Its IUPAC name is 5-[(S)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(S)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 126122855
• Molecular Formula: C30H28ClNO6
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.16
• IUPAC Name: 5-[(S)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(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)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C30H28ClNO6/c1-4-35-25-15-18(13-14-24(25)36-17-19-9-5-7-11-22(19)31)26(21-16-32-23-12-8-6-10-20(21)23)27-28(33)37-30(2,3)38-29(27)34/h5-16,26-27,32H,4,17H2,1-3H3/t26-/m0/s1
• InChIKey: PPGVKWADRCZTIT-SANMLTNESA-N
• XLogP: 6.38
• TPSA: 86.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	6.38
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)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[(S)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126122855) is 5-[(S)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

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

The canonical SMILES for 5-[(S)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(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)ccc1OCc1ccccc1Cl.

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

The InChIKey is PPGVKWADRCZTIT-SANMLTNESA-N. The full InChI is InChI=1S/C30H28ClNO6/c1-4-35-25-15-18(13-14-24(25)36-17-19-9-5-7-11-22(19)31)26(21-16-32-23-12-8-6-10-20(21)23)27-28(33)37-30(2,3)38-29(27)34/h5-16,26-27,32H,4,17H2,1-3H3/t26-/m0/s1.

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

5-[(S)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 534.01 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126122855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).