methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C33H38N4O5S — CID 126146401

About methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126146401) has the molecular formula C33H38N4O5S and a molecular weight of 602.76 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126146401
• Molecular Formula: C33H38N4O5S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.26
• IUPAC Name: methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCC(C)CC4)c4c(CC)cccc34)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C33H38N4O5S/c1-5-23-8-7-9-27-24(19-35(31(23)27)20-29(38)34-16-14-22(3)15-17-34)18-28-32(40)37(33(43)36(28)21-30(39)41-4)25-10-12-26(13-11-25)42-6-2/h7-13,18-19,22H,5-6,14-17,20-21H2,1-4H3/b28-18-
• InChIKey: PXMPADZIIYHFAG-VEILYXNESA-N
• XLogP: 5.01
• TPSA: 84.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126146401) is methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCC(C)CC4)c4c(CC)cccc34)N(CC(=O)OC)C2=S)cc1.

What is the InChIKey of methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The InChIKey is PXMPADZIIYHFAG-VEILYXNESA-N. The full InChI is InChI=1S/C33H38N4O5S/c1-5-23-8-7-9-27-24(19-35(31(23)27)20-29(38)34-16-14-22(3)15-17-34)18-28-32(40)37(33(43)36(28)21-30(39)41-4)25-10-12-26(13-11-25)42-6-2/h7-13,18-19,22H,5-6,14-17,20-21H2,1-4H3/b28-18-.

What are the key properties of methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 602.76 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126146401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).