1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C26H26F3N3O5 — CID 131709459

About 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709459) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709459
• Molecular Formula: C26H26F3N3O5
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.18
• IUPAC Name: 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: CC(=O)N1CC(C)(C)c2ccc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4C)C3=O)cc21
• InChI: InChI=1S/C26H26F3N3O5/c1-14-16(6-5-7-19(14)26(27,28)29)11-31-22(34)18(23(35)36)12-30(24(31)37)17-8-9-20-21(10-17)32(15(2)33)13-25(20,3)4/h5-10,18H,11-13H2,1-4H3,(H,35,36)
• InChIKey: IUKSUKKQEVPCIM-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709459) is 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

What is the SMILES notation for 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is CC(=O)N1CC(C)(C)c2ccc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4C)C3=O)cc21.

What is the InChIKey of 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The InChIKey is IUKSUKKQEVPCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-14-16(6-5-7-19(14)26(27,28)29)11-31-22(34)18(23(35)36)12-30(24(31)37)17-8-9-20-21(10-17)32(15(2)33)13-25(20,3)4/h5-10,18H,11-13H2,1-4H3,(H,35,36).

What are the key properties of 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 517.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).