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

C29H32N4O5S — CID 126138546

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

methyl 2-[(5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126138546) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126138546
• Molecular Formula: C29H32N4O5S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.21
• IUPAC Name: methyl 2-[(5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N(CC)CC)c4ccccc34)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C29H32N4O5S/c1-5-30(6-2)26(34)18-31-17-20(23-10-8-9-11-24(23)31)16-25-28(36)33(29(39)32(25)19-27(35)37-4)21-12-14-22(15-13-21)38-7-3/h8-17H,5-7,18-19H2,1-4H3/b25-16-
• InChIKey: ZCYSAJDCKMWPOX-XYGWBWBKSA-N
• XLogP: 4.06
• TPSA: 84.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	4.06
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)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126138546) is methyl 2-[(5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N(CC)CC)c4ccccc34)N(CC(=O)OC)C2=S)cc1.

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

The InChIKey is ZCYSAJDCKMWPOX-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-5-30(6-2)26(34)18-31-17-20(23-10-8-9-11-24(23)31)16-25-28(36)33(29(39)32(25)19-27(35)37-4)21-12-14-22(15-13-21)38-7-3/h8-17H,5-7,18-19H2,1-4H3/b25-16-.

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

methyl 2-[(5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 548.67 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126138546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).