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

C26H25N3O3S — CID 126148246

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

(5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 126148246) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126148246
• Molecular Formula: C26H25N3O3S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.16
• IUPAC Name: (5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21
• InChI: InChI=1S/C26H25N3O3S/c1-18-9-7-8-14-28(18)24(30)17-27-16-19(21-12-5-6-13-22(21)27)15-23-25(31)29(26(32)33-23)20-10-3-2-4-11-20/h2-6,10-13,15-16,18H,7-9,14,17H2,1H3/b23-15-/t18-/m1/s1
• InChIKey: JVODRTOPIOZPOG-OYADDEIPSA-N
• XLogP: 5.28
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.28
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-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 126148246) is (5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21.

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

The InChIKey is JVODRTOPIOZPOG-OYADDEIPSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-18-9-7-8-14-28(18)24(30)17-27-16-19(21-12-5-6-13-22(21)27)15-23-25(31)29(26(32)33-23)20-10-3-2-4-11-20/h2-6,10-13,15-16,18H,7-9,14,17H2,1H3/b23-15-/t18-/m1/s1.

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

(5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 459.57 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126148246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).