2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide

C29H34N4O3S — CID 126143082

About 2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide

2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide (PubChem CID 126143082) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide
• PubChem CID: 126143082
• Molecular Formula: C29H34N4O3S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.24
• IUPAC Name: 2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N(CC)CC)c4c(CC)cccc34)N(C)C2=S)cc1
• InChI: InChI=1S/C29H34N4O3S/c1-6-20-11-10-12-24-21(18-32(27(20)24)19-26(34)31(7-2)8-3)17-25-28(35)33(29(37)30(25)5)22-13-15-23(16-14-22)36-9-4/h10-18H,6-9,19H2,1-5H3/b25-17-
• InChIKey: ZNZULRHJWZVVNP-UQQQWYQISA-N
• XLogP: 5.08
• TPSA: 58.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide (CID 126143082) is 2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide.

What is the SMILES notation for 2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide?

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

What is the InChIKey of 2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide?

The InChIKey is ZNZULRHJWZVVNP-UQQQWYQISA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-6-20-11-10-12-24-21(18-32(27(20)24)19-26(34)31(7-2)8-3)17-25-28(35)33(29(37)30(25)5)22-13-15-23(16-14-22)36-9-4/h10-18H,6-9,19H2,1-5H3/b25-17-.

What are the key properties of 2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide?

2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide has a molecular weight of 518.68 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 126143082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).