ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate

C30H30BrN3O5S — CID 137130745

About ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (PubChem CID 137130745) has the molecular formula C30H30BrN3O5S and a molecular weight of 624.56 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
• PubChem CID: 137130745
• Molecular Formula: C30H30BrN3O5S
• Molecular Weight: 624.56 g/mol
• Exact Mass: 623.11
• IUPAC Name: ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C30H30BrN3O5S/c1-3-39-30(37)27-28(36)25(40-29(27)32-21-8-10-22(38-2)11-9-21)15-19-17-34(24-12-7-20(31)16-23(19)24)18-26(35)33-13-5-4-6-14-33/h7-12,15-17,36H,3-6,13-14,18H2,1-2H3/b25-15-,32-29-
• InChIKey: SQTMOJMEAHVLND-QWUVVKRYSA-N
• XLogP: 6.62
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	6.62
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-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (CID 137130745) is ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?

The InChIKey is SQTMOJMEAHVLND-QWUVVKRYSA-N. The full InChI is InChI=1S/C30H30BrN3O5S/c1-3-39-30(37)27-28(36)25(40-29(27)32-21-8-10-22(38-2)11-9-21)15-19-17-34(24-12-7-20(31)16-23(19)24)18-26(35)33-13-5-4-6-14-33/h7-12,15-17,36H,3-6,13-14,18H2,1-2H3/b25-15-,32-29-.

What are the key properties of ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?

ethyl (5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate has a molecular weight of 624.56 g/mol, XLogP of 6.62, 7 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-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137130745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).