N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide

C28H26N4O2S — CID 19058249

About N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 19058249) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 19058249
• Molecular Formula: C28H26N4O2S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.18
• IUPAC Name: N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: Cc1ccc(N2C(=O)C(CC(=O)Nc3ccc4cc[nH]c4c3)N(CCc3ccccc3)C2=S)cc1
• InChI: InChI=1S/C28H26N4O2S/c1-19-7-11-23(12-8-19)32-27(34)25(31(28(32)35)16-14-20-5-3-2-4-6-20)18-26(33)30-22-10-9-21-13-15-29-24(21)17-22/h2-13,15,17,25,29H,14,16,18H2,1H3,(H,30,33)
• InChIKey: WIHBOHKWWCNANE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 19058249) is N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.

What is the SMILES notation for N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?

The canonical SMILES for N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is Cc1ccc(N2C(=O)C(CC(=O)Nc3ccc4cc[nH]c4c3)N(CCc3ccccc3)C2=S)cc1.

What is the InChIKey of N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?

The InChIKey is WIHBOHKWWCNANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-19-7-11-23(12-8-19)32-27(34)25(31(28(32)35)16-14-20-5-3-2-4-6-20)18-26(33)30-22-10-9-21-13-15-29-24(21)17-22/h2-13,15,17,25,29H,14,16,18H2,1H3,(H,30,33).

What are the key properties of N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?

N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 482.61 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-indol-6-yl)-2-[1-(4-methylphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 19058249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).