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

C26H23ClF3N3O5 — CID 131709337

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

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709337) has the molecular formula C26H23ClF3N3O5 and a molecular weight of 549.93 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 131709337
• Molecular Formula: C26H23ClF3N3O5
• Molecular Weight: 549.93 g/mol
• Exact Mass: 549.13
• IUPAC Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)C2(CC2)C(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O
• InChI: InChI=1S/C26H23ClF3N3O5/c1-3-38-22(35)16-13-32(15-7-8-19-18(11-15)25(9-10-25)23(36)31(19)2)24(37)33(21(16)34)12-14-5-4-6-17(20(14)27)26(28,29)30/h4-8,11,16H,3,9-10,12-13H2,1-2H3
• InChIKey: IKZFUEGVMBVIKF-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.93
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
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 ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709337) is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

What is the SMILES notation for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)C2(CC2)C(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O.

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

The InChIKey is IKZFUEGVMBVIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O5/c1-3-38-22(35)16-13-32(15-7-8-19-18(11-15)25(9-10-25)23(36)31(19)2)24(37)33(21(16)34)12-14-5-4-6-17(20(14)27)26(28,29)30/h4-8,11,16H,3,9-10,12-13H2,1-2H3.

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

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 549.93 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).