(5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C29H32N4O3S — CID 126139507

About (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126139507) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126139507
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCc1cccc2c(/C=C3/C(=O)N(c4ccc(C)c(C)c4)C(=S)N3C)cn(CC(=O)N3CCOCC3)c12
• InChI: InChI=1S/C29H32N4O3S/c1-5-21-7-6-8-24-22(17-32(27(21)24)18-26(34)31-11-13-36-14-12-31)16-25-28(35)33(29(37)30(25)4)23-10-9-19(2)20(3)15-23/h6-10,15-17H,5,11-14,18H2,1-4H3/b25-16-
• InChIKey: MXWOIARLRCFBLI-XYGWBWBKSA-N
• XLogP: 4.28
• TPSA: 58.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.28
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 (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126139507) is (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CCc1cccc2c(/C=C3/C(=O)N(c4ccc(C)c(C)c4)C(=S)N3C)cn(CC(=O)N3CCOCC3)c12.

What is the InChIKey of (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is MXWOIARLRCFBLI-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-5-21-7-6-8-24-22(17-32(27(21)24)18-26(34)31-11-13-36-14-12-31)16-25-28(35)33(29(37)30(25)4)23-10-9-19(2)20(3)15-23/h6-10,15-17H,5,11-14,18H2,1-4H3/b25-16-.

What are the key properties of (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 516.67 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126139507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).