(5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione

C23H26BrN3O3S — CID 126135173

About (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126135173) has the molecular formula C23H26BrN3O3S and a molecular weight of 504.45 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126135173
• Molecular Formula: C23H26BrN3O3S
• Molecular Weight: 504.45 g/mol
• Exact Mass: 503.09
• IUPAC Name: (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)C1=O
• InChI: InChI=1S/C23H26BrN3O3S/c1-15(2)12-27-22(29)20(31-23(27)30)10-16-13-26(19-7-6-17(24)11-18(16)19)14-21(28)25-8-4-3-5-9-25/h6-7,10-11,13,15H,3-5,8-9,12,14H2,1-2H3/b20-10-
• InChIKey: JFQKYUMNWWPLHH-JMIUGGIZSA-N
• XLogP: 5.11
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	5.11
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (CID 126135173) is (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is CC(C)CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)C1=O.

What is the InChIKey of (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is JFQKYUMNWWPLHH-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H26BrN3O3S/c1-15(2)12-27-22(29)20(31-23(27)30)10-16-13-26(19-7-6-17(24)11-18(16)19)14-21(28)25-8-4-3-5-9-25/h6-7,10-11,13,15H,3-5,8-9,12,14H2,1-2H3/b20-10-.

What are the key properties of (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 504.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126135173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).