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

C31H30BrNO6 — CID 126117440

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

5-[(S)-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126117440) has the molecular formula C31H30BrNO6 and a molecular weight of 592.49 g/mol. Its IUPAC name is 5-[(S)-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(S)-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 126117440
• Molecular Formula: C31H30BrNO6
• Molecular Weight: 592.49 g/mol
• Exact Mass: 591.13
• IUPAC Name: 5-[(S)-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-(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)c(Br)cc1OCc1ccc(C)cc1
• InChI: InChI=1S/C31H30BrNO6/c1-5-36-25-14-21(23(32)15-26(25)37-17-19-12-10-18(2)11-13-19)27(22-16-33-24-9-7-6-8-20(22)24)28-29(34)38-31(3,4)39-30(28)35/h6-16,27-28,33H,5,17H2,1-4H3/t27-/m1/s1
• InChIKey: BUAZRRPGUCQXHJ-HHHXNRCGSA-N
• XLogP: 6.80
• TPSA: 86.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.49
LogP ≤ 5	6.80
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)-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[(S)-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126117440) is 5-[(S)-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

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

The canonical SMILES for 5-[(S)-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-(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)c(Br)cc1OCc1ccc(C)cc1.

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

The InChIKey is BUAZRRPGUCQXHJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H30BrNO6/c1-5-36-25-14-21(23(32)15-26(25)37-17-19-12-10-18(2)11-13-19)27(22-16-33-24-9-7-6-8-20(22)24)28-29(34)38-31(3,4)39-30(28)35/h6-16,27-28,33H,5,17H2,1-4H3/t27-/m1/s1.

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

5-[(S)-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 592.49 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126117440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).