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

C29H22BrFN2O3S — CID 137130785

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

ethyl (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137130785) has the molecular formula C29H22BrFN2O3S and a molecular weight of 577.48 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 137130785
• Molecular Formula: C29H22BrFN2O3S
• Molecular Weight: 577.48 g/mol
• Exact Mass: 576.05
• IUPAC Name: ethyl (5Z)-5-[[5-bromo-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)c3ccc(Br)cc23)S/C1=N/c1ccccc1
• InChI: InChI=1S/C29H22BrFN2O3S/c1-2-36-29(35)26-27(34)25(37-28(26)32-22-6-4-3-5-7-22)14-19-17-33(16-18-8-11-21(31)12-9-18)24-13-10-20(30)15-23(19)24/h3-15,17,34H,2,16H2,1H3/b25-14-,32-28+
• InChIKey: AWYHQJFYNHEJLY-WLIDYHAZSA-N
• XLogP: 7.78
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	7.78
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-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137130785) is ethyl (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-5-[[5-bromo-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)c3ccc(Br)cc23)S/C1=N/c1ccccc1.

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

The InChIKey is AWYHQJFYNHEJLY-WLIDYHAZSA-N. The full InChI is InChI=1S/C29H22BrFN2O3S/c1-2-36-29(35)26-27(34)25(37-28(26)32-22-6-4-3-5-7-22)14-19-17-33(16-18-8-11-21(31)12-9-18)24-13-10-20(30)15-23(19)24/h3-15,17,34H,2,16H2,1H3/b25-14-,32-28+.

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

ethyl (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 577.48 g/mol, XLogP of 7.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137130785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).