(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C29H27N3O2S — CID 44714226

About (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714226) has the molecular formula C29H27N3O2S and a molecular weight of 481.62 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 44714226
• Molecular Formula: C29H27N3O2S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.18
• IUPAC Name: (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4)c4c(CC)cccc34)NC2=S)cc1
• InChI: InChI=1S/C29H27N3O2S/c1-3-21-11-8-12-25-22(19-31(27(21)25)18-20-9-6-5-7-10-20)17-26-28(33)32(29(35)30-26)23-13-15-24(16-14-23)34-4-2/h5-17,19H,3-4,18H2,1-2H3,(H,30,35)/b26-17-
• InChIKey: DDLBNSAPIYFCNH-ONUIUJJFSA-N
• XLogP: 5.91
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 44714226) is (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4)c4c(CC)cccc34)NC2=S)cc1.

What is the InChIKey of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is DDLBNSAPIYFCNH-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H27N3O2S/c1-3-21-11-8-12-25-22(19-31(27(21)25)18-20-9-6-5-7-10-20)17-26-28(33)32(29(35)30-26)23-13-15-24(16-14-23)34-4-2/h5-17,19H,3-4,18H2,1-2H3,(H,30,35)/b26-17-.

What are the key properties of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 481.62 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).