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

C29H26BrNO5 — CID 126119871

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

5-[(S)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126119871) has the molecular formula C29H26BrNO5 and a molecular weight of 548.43 g/mol. Its IUPAC name is 5-[(S)-[3-bromo-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)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 126119871
• Molecular Formula: C29H26BrNO5
• Molecular Weight: 548.43 g/mol
• Exact Mass: 547.10
• IUPAC Name: 5-[(S)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: Cc1ccc(COc2ccc([C@@H](c3c[nH]c4ccccc34)C3C(=O)OC(C)(C)OC3=O)cc2Br)cc1
• InChI: InChI=1S/C29H26BrNO5/c1-17-8-10-18(11-9-17)16-34-24-13-12-19(14-22(24)30)25(21-15-31-23-7-5-4-6-20(21)23)26-27(32)35-29(2,3)36-28(26)33/h4-15,25-26,31H,16H2,1-3H3/t25-/m0/s1
• InChIKey: HAOWXKJUUKTXKR-VWLOTQADSA-N
• XLogP: 6.40
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	6.40
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-[(S)-[3-bromo-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)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126119871) is 5-[(S)-[3-bromo-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)-[3-bromo-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)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1ccc(COc2ccc([C@@H](c3c[nH]c4ccccc34)C3C(=O)OC(C)(C)OC3=O)cc2Br)cc1.

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

The InChIKey is HAOWXKJUUKTXKR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26BrNO5/c1-17-8-10-18(11-9-17)16-34-24-13-12-19(14-22(24)30)25(21-15-31-23-7-5-4-6-20(21)23)26-27(32)35-29(2,3)36-28(26)33/h4-15,25-26,31H,16H2,1-3H3/t25-/m0/s1.

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

5-[(S)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 548.43 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126119871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).