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

C30H29N3O2S — CID 44714060

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

(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714060) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 44714060
• Molecular Formula: C30H29N3O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.20
• IUPAC Name: (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4)c4c(CC)cccc34)N(C)C2=S)cc1
• InChI: InChI=1S/C30H29N3O2S/c1-4-22-12-9-13-26-23(20-32(28(22)26)19-21-10-7-6-8-11-21)18-27-29(34)33(30(36)31(27)3)24-14-16-25(17-15-24)35-5-2/h6-18,20H,4-5,19H2,1-3H3/b27-18-
• InChIKey: KBXXYOQXWJNDQW-IMRQLAEWSA-N
• XLogP: 6.26
• TPSA: 37.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
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)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 44714060) is (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4)c4c(CC)cccc34)N(C)C2=S)cc1.

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

The InChIKey is KBXXYOQXWJNDQW-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-4-22-12-9-13-26-23(20-32(28(22)26)19-21-10-7-6-8-11-21)18-27-29(34)33(30(36)31(27)3)24-14-16-25(17-15-24)35-5-2/h6-18,20H,4-5,19H2,1-3H3/b27-18-.

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

(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 495.65 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 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)-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).