(5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C29H28BrN3O4S — CID 126155055

About (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126155055) has the molecular formula C29H28BrN3O4S and a molecular weight of 594.53 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126155055
• Molecular Formula: C29H28BrN3O4S
• Molecular Weight: 594.53 g/mol
• Exact Mass: 593.10
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCC(C)CC4)c4ccc(Br)cc34)C2=O)cc1
• InChI: InChI=1S/C29H28BrN3O4S/c1-18-3-5-20(6-4-18)25(34)16-33-28(36)26(38-29(33)37)13-21-15-32(24-8-7-22(30)14-23(21)24)17-27(35)31-11-9-19(2)10-12-31/h3-8,13-15,19H,9-12,16-17H2,1-2H3/b26-13-
• InChIKey: RLZPVCUFCHVKLY-ZMFRSBBQSA-N
• XLogP: 5.89
• TPSA: 79.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126155055) is (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCC(C)CC4)c4ccc(Br)cc34)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is RLZPVCUFCHVKLY-ZMFRSBBQSA-N. The full InChI is InChI=1S/C29H28BrN3O4S/c1-18-3-5-20(6-4-18)25(34)16-33-28(36)26(38-29(33)37)13-21-15-32(24-8-7-22(30)14-23(21)24)17-27(35)31-11-9-19(2)10-12-31/h3-8,13-15,19H,9-12,16-17H2,1-2H3/b26-13-.

What are the key properties of (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 594.53 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126155055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).