ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate

C26H23BrN2O5S — CID 137124482

About ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 137124482) has the molecular formula C26H23BrN2O5S and a molecular weight of 555.45 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
• PubChem CID: 137124482
• Molecular Formula: C26H23BrN2O5S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.05
• IUPAC Name: ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)OC)c3ccc(Br)cc23)S/C1=N\c1ccc(C)cc1
• InChI: InChI=1S/C26H23BrN2O5S/c1-4-34-26(32)23-24(31)21(35-25(23)28-18-8-5-15(2)6-9-18)11-16-13-29(14-22(30)33-3)20-10-7-17(27)12-19(16)20/h5-13,31H,4,14H2,1-3H3/b21-11-,28-25-
• InChIKey: HNDLBNSFXWGRBI-WPDXGQDKSA-N
• XLogP: 6.08
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (CID 137124482) is ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)OC)c3ccc(Br)cc23)S/C1=N\c1ccc(C)cc1.

What is the InChIKey of ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The InChIKey is HNDLBNSFXWGRBI-WPDXGQDKSA-N. The full InChI is InChI=1S/C26H23BrN2O5S/c1-4-34-26(32)23-24(31)21(35-25(23)28-18-8-5-15(2)6-9-18)11-16-13-29(14-22(30)33-3)20-10-7-17(27)12-19(16)20/h5-13,31H,4,14H2,1-3H3/b21-11-,28-25-.

What are the key properties of ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 555.45 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137124482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).