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

C25H23ClF3N3O5 — CID 131709458

About 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-chloro-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-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709458) has the molecular formula C25H23ClF3N3O5 and a molecular weight of 537.92 g/mol. Its IUPAC name is 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-chloro-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-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709458
• Molecular Formula: C25H23ClF3N3O5
• Molecular Weight: 537.92 g/mol
• Exact Mass: 537.13
• IUPAC Name: 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-chloro-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)c4Cl)C3=O)cc21
• InChI: InChI=1S/C25H23ClF3N3O5/c1-13(33)32-12-24(2,3)17-8-7-15(9-19(17)32)30-11-16(22(35)36)21(34)31(23(30)37)10-14-5-4-6-18(20(14)26)25(27,28)29/h4-9,16H,10-12H2,1-3H3,(H,35,36)
• InChIKey: QZXGHEGVFAQYNY-UHFFFAOYSA-N
• XLogP: 4.67
• 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	537.92
LogP ≤ 5	4.67
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-chloro-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-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709458) is 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-chloro-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-chloro-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-chloro-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)c4Cl)C3=O)cc21.

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

The InChIKey is QZXGHEGVFAQYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O5/c1-13(33)32-12-24(2,3)17-8-7-15(9-19(17)32)30-11-16(22(35)36)21(34)31(23(30)37)10-14-5-4-6-18(20(14)26)25(27,28)29/h4-9,16H,10-12H2,1-3H3,(H,35,36).

What are the key properties of 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[[2-chloro-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-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 537.92 g/mol, XLogP of 4.67, 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-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).