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

C30H33N3O4S — CID 126130317

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

(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126130317) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is (5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126130317
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: (5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(CCOc4ccccc4)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c12
• InChI: InChI=1S/C30H33N3O4S/c1-3-22-11-9-14-25-23(19-31(28(22)25)20-27(34)32-15-8-7-10-21(32)2)18-26-29(35)33(30(36)38-26)16-17-37-24-12-5-4-6-13-24/h4-6,9,11-14,18-19,21H,3,7-8,10,15-17,20H2,1-2H3/b26-18-/t21-/m0/s1
• InChIKey: IPRLJBWXUASCQD-HUBZVCNYSA-N
• XLogP: 5.72
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.72
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-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126130317) is (5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(CCOc4ccccc4)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c12.

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

The InChIKey is IPRLJBWXUASCQD-HUBZVCNYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-3-22-11-9-14-25-23(19-31(28(22)25)20-27(34)32-15-8-7-10-21(32)2)18-26-29(35)33(30(36)38-26)16-17-37-24-12-5-4-6-13-24/h4-6,9,11-14,18-19,21H,3,7-8,10,15-17,20H2,1-2H3/b26-18-/t21-/m0/s1.

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

(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 531.68 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126130317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).