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

C31H26BrFN2O4S — CID 137065347

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

ethyl (5Z)-5-[[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 137065347) has the molecular formula C31H26BrFN2O4S and a molecular weight of 621.53 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
• PubChem CID: 137065347
• Molecular Formula: C31H26BrFN2O4S
• Molecular Weight: 621.53 g/mol
• Exact Mass: 620.08
• IUPAC Name: ethyl (5Z)-5-[[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CCOc3ccccc3F)c3ccc(Br)cc23)S/C1=N\c1ccc(C)cc1
• InChI: InChI=1S/C31H26BrFN2O4S/c1-3-38-31(37)28-29(36)27(40-30(28)34-22-11-8-19(2)9-12-22)16-20-18-35(25-13-10-21(32)17-23(20)25)14-15-39-26-7-5-4-6-24(26)33/h4-13,16-18,36H,3,14-15H2,1-2H3/b27-16-,34-30-
• InChIKey: RYLASIGENQDHRF-FILPIMBOSA-N
• XLogP: 8.12
• TPSA: 73.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.53
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (CID 137065347) is ethyl (5Z)-5-[[5-bromo-1-[2-(2-fluorophenoxy)ethyl]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-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CCOc3ccccc3F)c3ccc(Br)cc23)S/C1=N\c1ccc(C)cc1.

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

The InChIKey is RYLASIGENQDHRF-FILPIMBOSA-N. The full InChI is InChI=1S/C31H26BrFN2O4S/c1-3-38-31(37)28-29(36)27(40-30(28)34-22-11-8-19(2)9-12-22)16-20-18-35(25-13-10-21(32)17-23(20)25)14-15-39-26-7-5-4-6-24(26)33/h4-13,16-18,36H,3,14-15H2,1-2H3/b27-16-,34-30-.

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

ethyl (5Z)-5-[[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 621.53 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137065347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).