ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate

C37H43N3O6S2 — CID 123540817

About ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 123540817) has the molecular formula C37H43N3O6S2 and a molecular weight of 689.90 g/mol. Its IUPAC name is ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 123540817
• Molecular Formula: C37H43N3O6S2
• Molecular Weight: 689.90 g/mol
• Exact Mass: 689.26
• IUPAC Name: ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCCCCCN1C(=O)SC(=c2sc(=Cc3ccc4c(c3)C3CCCC3N4c3ccc(CO)cc3)c(=O)n2CC(=O)OCC)C1=O
• InChI: InChI=1S/C37H43N3O6S2/c1-3-5-6-7-8-9-19-38-35(44)33(48-37(38)45)36-39(22-32(42)46-4-2)34(43)31(47-36)21-25-15-18-30-28(20-25)27-11-10-12-29(27)40(30)26-16-13-24(23-41)14-17-26/h13-18,20-21,27,29,41H,3-12,19,22-23H2,1-2H3
• InChIKey: BJYZIDYTZSLZOS-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 109.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.90
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate (CID 123540817) is ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate is CCCCCCCCN1C(=O)SC(=c2sc(=Cc3ccc4c(c3)C3CCCC3N4c3ccc(CO)cc3)c(=O)n2CC(=O)OCC)C1=O.

What is the InChIKey of ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is BJYZIDYTZSLZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O6S2/c1-3-5-6-7-8-9-19-38-35(44)33(48-37(38)45)36-39(22-32(42)46-4-2)34(43)31(47-36)21-25-15-18-30-28(20-25)27-11-10-12-29(27)40(30)26-16-13-24(23-41)14-17-26/h13-18,20-21,27,29,41H,3-12,19,22-23H2,1-2H3.

What are the key properties of ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?

ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 689.90 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 123540817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).