2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide

C37H40N4O2S2 — CID 123620722

About 2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide

2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide (PubChem CID 123620722) has the molecular formula C37H40N4O2S2 and a molecular weight of 636.89 g/mol. Its IUPAC name is 2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide
• PubChem CID: 123620722
• Molecular Formula: C37H40N4O2S2
• Molecular Weight: 636.89 g/mol
• Exact Mass: 636.26
• IUPAC Name: 2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide
• SMILES: CC1=Nc2ccc3c(NC(=O)CN4C(=O)C(=CC=C5N(CCC(C)C)c6ccccc6C5(C)C)SC4=S)cccc3c2C1(C)C
• InChI: InChI=1S/C37H40N4O2S2/c1-22(2)19-20-40-29-14-9-8-12-26(29)37(6,7)31(40)18-17-30-34(43)41(35(44)45-30)21-32(42)39-27-13-10-11-25-24(27)15-16-28-33(25)36(4,5)23(3)38-28/h8-18,22H,19-21H2,1-7H3,(H,39,42)
• InChIKey: ZILFHTPKYVPUIU-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.89
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide?

The IUPAC name of 2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide (CID 123620722) is 2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide.

What is the SMILES notation for 2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide?

The canonical SMILES for 2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide is CC1=Nc2ccc3c(NC(=O)CN4C(=O)C(=CC=C5N(CCC(C)C)c6ccccc6C5(C)C)SC4=S)cccc3c2C1(C)C.

What is the InChIKey of 2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide?

The InChIKey is ZILFHTPKYVPUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O2S2/c1-22(2)19-20-40-29-14-9-8-12-26(29)37(6,7)31(40)18-17-30-34(43)41(35(44)45-30)21-32(42)39-27-13-10-11-25-24(27)15-16-28-33(25)36(4,5)23(3)38-28/h8-18,22H,19-21H2,1-7H3,(H,39,42).

What are the key properties of 2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide?

2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide has a molecular weight of 636.89 g/mol, XLogP of 8.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide is sourced from PubChem (CID 123620722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).