methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate

C32H24F4N4O3S — CID 146597867

About methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate

methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate (PubChem CID 146597867) has the molecular formula C32H24F4N4O3S and a molecular weight of 620.63 g/mol. Its IUPAC name is methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate
• PubChem CID: 146597867
• Molecular Formula: C32H24F4N4O3S
• Molecular Weight: 620.63 g/mol
• Exact Mass: 620.15
• IUPAC Name: methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc2c(ccn2Cc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)c1
• InChI: InChI=1S/C32H24F4N4O3S/c1-31(2)29(42)39(23-8-6-21(17-37)25(15-23)32(34,35)36)30(44)40(31)24-9-7-22(26(33)16-24)18-38-13-12-20-14-19(4-10-27(20)38)5-11-28(41)43-3/h4-16H,18H2,1-3H3/b11-5+
• InChIKey: XBZMOCUFULJRSE-VZUCSPMQSA-N
• XLogP: 6.82
• TPSA: 78.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate (CID 146597867) is methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(ccn2Cc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)c1.

What is the InChIKey of methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate?

The InChIKey is XBZMOCUFULJRSE-VZUCSPMQSA-N. The full InChI is InChI=1S/C32H24F4N4O3S/c1-31(2)29(42)39(23-8-6-21(17-37)25(15-23)32(34,35)36)30(44)40(31)24-9-7-22(26(33)16-24)18-38-13-12-20-14-19(4-10-27(20)38)5-11-28(41)43-3/h4-16H,18H2,1-3H3/b11-5+.

What are the key properties of methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate?

methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate has a molecular weight of 620.63 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[1-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]indol-5-yl]prop-2-enoate is sourced from PubChem (CID 146597867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).