ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate

C25H23F3N2O4 — CID 174178765

About ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate (PubChem CID 174178765) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate
• PubChem CID: 174178765
• Molecular Formula: C25H23F3N2O4
• Molecular Weight: 472.46 g/mol
• Exact Mass: 472.16
• IUPAC Name: ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate
• SMILES: CCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2cccc(COOC)c12
• InChI: InChI=1S/C25H23F3N2O4/c1-4-33-24(31)19(12-29)11-20-14-30(22-7-5-6-18(23(20)22)15-34-32-3)13-17-8-16(2)9-21(10-17)25(26,27)28/h5-11,14H,4,13,15H2,1-3H3/b19-11+
• InChIKey: NECCKXSGKLNGJX-YBFXNURJSA-N
• XLogP: 5.56
• TPSA: 73.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate (CID 174178765) is ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2cccc(COOC)c12.

What is the InChIKey of ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate?

The InChIKey is NECCKXSGKLNGJX-YBFXNURJSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-4-33-24(31)19(12-29)11-20-14-30(22-7-5-6-18(23(20)22)15-34-32-3)13-17-8-16(2)9-21(10-17)25(26,27)28/h5-11,14H,4,13,15H2,1-3H3/b19-11+.

What are the key properties of ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate?

ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate has a molecular weight of 472.46 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate is sourced from PubChem (CID 174178765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).