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

C28H32N4O3S — CID 126129329

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

2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 126129329) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 126129329
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
• SMILES: CCc1cccc2c(/C=C3/C(=O)N(c4ccc(C)c(C)c4)C(=S)N3C)cn(CC(=O)NCCOC)c12
• InChI: InChI=1S/C28H32N4O3S/c1-6-20-8-7-9-23-21(16-31(26(20)23)17-25(33)29-12-13-35-5)15-24-27(34)32(28(36)30(24)4)22-11-10-18(2)19(3)14-22/h7-11,14-16H,6,12-13,17H2,1-5H3,(H,29,33)/b24-15-
• InChIKey: DHZJKYOFYGQPME-IWIPYMOSSA-N
• XLogP: 4.19
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide (CID 126129329) is 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide.

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

The canonical SMILES for 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide is CCc1cccc2c(/C=C3/C(=O)N(c4ccc(C)c(C)c4)C(=S)N3C)cn(CC(=O)NCCOC)c12.

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

The InChIKey is DHZJKYOFYGQPME-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-6-20-8-7-9-23-21(16-31(26(20)23)17-25(33)29-12-13-35-5)15-24-27(34)32(28(36)30(24)4)22-11-10-18(2)19(3)14-22/h7-11,14-16H,6,12-13,17H2,1-5H3,(H,29,33)/b24-15-.

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

2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 504.66 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 126129329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).