1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C25H22F3N3O5 — CID 131709472

About 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709472) has the molecular formula C25H22F3N3O5 and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709472
• Molecular Formula: C25H22F3N3O5
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.15
• IUPAC Name: 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc4c(c3)C3(CC3)C(=O)N4C)C2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C25H22F3N3O5/c1-13-14(4-3-5-17(13)25(26,27)28)11-31-20(32)16(21(33)34)12-30(23(31)36)15-6-7-19-18(10-15)24(8-9-24)22(35)29(19)2/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,33,34)
• InChIKey: LBKJCCSCLRHWPI-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	3.69
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'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709472) is 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-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'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc4c(c3)C3(CC3)C(=O)N4C)C2=O)cccc1C(F)(F)F.

What is the InChIKey of 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The InChIKey is LBKJCCSCLRHWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5/c1-13-14(4-3-5-17(13)25(26,27)28)11-31-20(32)16(21(33)34)12-30(23(31)36)15-6-7-19-18(10-15)24(8-9-24)22(35)29(19)2/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,33,34).

What are the key properties of 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 501.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).