(5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C28H28ClN3O3S — CID 126141690

About (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126141690) has the molecular formula C28H28ClN3O3S and a molecular weight of 522.07 g/mol. Its IUPAC name is (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126141690
• Molecular Formula: C28H28ClN3O3S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.15
• IUPAC Name: (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cn(CC(=O)N3CCC(C)CC3)c12
• InChI: InChI=1S/C28H28ClN3O3S/c1-3-19-6-4-9-23-20(16-31(26(19)23)17-25(33)30-12-10-18(2)11-13-30)14-24-27(34)32(28(35)36-24)22-8-5-7-21(29)15-22/h4-9,14-16,18H,3,10-13,17H2,1-2H3/b24-14-
• InChIKey: VCDHOQVCXRAMPX-OYKKKHCWSA-N
• XLogP: 6.36
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	6.36
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)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126141690) is (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cn(CC(=O)N3CCC(C)CC3)c12.

What is the InChIKey of (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is VCDHOQVCXRAMPX-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H28ClN3O3S/c1-3-19-6-4-9-23-20(16-31(26(19)23)17-25(33)30-12-10-18(2)11-13-30)14-24-27(34)32(28(35)36-24)22-8-5-7-21(29)15-22/h4-9,14-16,18H,3,10-13,17H2,1-2H3/b24-14-.

What are the key properties of (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 522.07 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126141690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).