(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione

C28H29N3O4S — CID 126153249

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

(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126153249) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126153249
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C(Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2ccccc21)N1CCCCCC1
• InChI: InChI=1S/C28H29N3O4S/c32-26(29-14-8-1-2-9-15-29)20-30-19-21(23-12-6-7-13-24(23)30)18-25-27(33)31(28(34)36-25)16-17-35-22-10-4-3-5-11-22/h3-7,10-13,18-19H,1-2,8-9,14-17,20H2/b25-18-
• InChIKey: UCGULGFBPXZKPF-BWAHOGKJSA-N
• XLogP: 5.16
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.16
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-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126153249) is (5Z)-5-[[1-[2-(azepan-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-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is O=C(Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2ccccc21)N1CCCCCC1.

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

The InChIKey is UCGULGFBPXZKPF-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H29N3O4S/c32-26(29-14-8-1-2-9-15-29)20-30-19-21(23-12-6-7-13-24(23)30)18-25-27(33)31(28(34)36-25)16-17-35-22-10-4-3-5-11-22/h3-7,10-13,18-19H,1-2,8-9,14-17,20H2/b25-18-.

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

(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 503.62 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126153249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).