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

C28H28ClN3O3S — CID 126140346

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

(5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126140346) 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-[(2R)-2-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-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126140346
• Molecular Formula: C28H28ClN3O3S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.15
• IUPAC Name: (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-[(2R)-2-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)N3CCCC[C@H]3C)c12
• InChI: InChI=1S/C28H28ClN3O3S/c1-3-19-9-6-12-23-20(16-30(26(19)23)17-25(33)31-13-5-4-8-18(31)2)14-24-27(34)32(28(35)36-24)22-11-7-10-21(29)15-22/h6-7,9-12,14-16,18H,3-5,8,13,17H2,1-2H3/b24-14-/t18-/m1/s1
• InChIKey: VMKFKCOQFUHRGT-YNJLWJOVSA-N
• XLogP: 6.50
• 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	6.50
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-[(2R)-2-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-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126140346) is (5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-[(2R)-2-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-[(2R)-2-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-[(2R)-2-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)N3CCCC[C@H]3C)c12.

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

The InChIKey is VMKFKCOQFUHRGT-YNJLWJOVSA-N. The full InChI is InChI=1S/C28H28ClN3O3S/c1-3-19-9-6-12-23-20(16-30(26(19)23)17-25(33)31-13-5-4-8-18(31)2)14-24-27(34)32(28(35)36-24)22-11-7-10-21(29)15-22/h6-7,9-12,14-16,18H,3-5,8,13,17H2,1-2H3/b24-14-/t18-/m1/s1.

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

(5Z)-3-(3-chlorophenyl)-5-[[7-ethyl-1-[2-[(2R)-2-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 6.50, 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-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126140346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).