ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C31H27FN2O3S — CID 137126811

About ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137126811) has the molecular formula C31H27FN2O3S and a molecular weight of 526.63 g/mol. Its IUPAC name is ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 137126811
• Molecular Formula: C31H27FN2O3S
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.17
• IUPAC Name: ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(Cc3ccc(F)cc3)c3c(CC)cccc23)S/C1=N/c1ccccc1
• InChI: InChI=1S/C31H27FN2O3S/c1-3-21-9-8-12-25-22(19-34(28(21)25)18-20-13-15-23(32)16-14-20)17-26-29(35)27(31(36)37-4-2)30(38-26)33-24-10-6-5-7-11-24/h5-17,19,35H,3-4,18H2,1-2H3/b26-17-,33-30+
• InChIKey: VPPSUHCYBIMEPD-UFVWGBCRSA-N
• XLogP: 7.58
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137126811) is ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(Cc3ccc(F)cc3)c3c(CC)cccc23)S/C1=N/c1ccccc1.

What is the InChIKey of ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The InChIKey is VPPSUHCYBIMEPD-UFVWGBCRSA-N. The full InChI is InChI=1S/C31H27FN2O3S/c1-3-21-9-8-12-25-22(19-34(28(21)25)18-20-13-15-23(32)16-14-20)17-26-29(35)27(31(36)37-4-2)30(38-26)33-24-10-6-5-7-11-24/h5-17,19,35H,3-4,18H2,1-2H3/b26-17-,33-30+.

What are the key properties of ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137126811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).