ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate

C30H24ClFN2O3S — CID 137130911

About ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 137130911) has the molecular formula C30H24ClFN2O3S and a molecular weight of 547.05 g/mol. Its IUPAC name is ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
• PubChem CID: 137130911
• Molecular Formula: C30H24ClFN2O3S
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.12
• IUPAC Name: ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)S/C1=N/c1ccc(C)cc1
• InChI: InChI=1S/C30H24ClFN2O3S/c1-3-37-30(36)27-28(35)26(38-29(27)33-20-13-11-18(2)12-14-20)15-19-16-34(25-10-5-4-7-21(19)25)17-22-23(31)8-6-9-24(22)32/h4-16,35H,3,17H2,1-2H3/b26-15-,33-29+
• InChIKey: ZECWKWUDVGWLMZ-MGBPTVOZSA-N
• XLogP: 7.98
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	7.98
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-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (CID 137130911) is ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)S/C1=N/c1ccc(C)cc1.

What is the InChIKey of ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The InChIKey is ZECWKWUDVGWLMZ-MGBPTVOZSA-N. The full InChI is InChI=1S/C30H24ClFN2O3S/c1-3-37-30(36)27-28(35)26(38-29(27)33-20-13-11-18(2)12-14-20)15-19-16-34(25-10-5-4-7-21(19)25)17-22-23(31)8-6-9-24(22)32/h4-16,35H,3,17H2,1-2H3/b26-15-,33-29+.

What are the key properties of ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 547.05 g/mol, XLogP of 7.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137130911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).