ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate

C32H28BrClN2O5S — CID 137124627

About ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 137124627) has the molecular formula C32H28BrClN2O5S and a molecular weight of 668.01 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137124627
• Molecular Formula: C32H28BrClN2O5S
• Molecular Weight: 668.01 g/mol
• Exact Mass: 666.06
• IUPAC Name: ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CCOc3ccccc3Cl)c3ccc(Br)cc23)S/C1=N\c1ccc(OCC)cc1
• InChI: InChI=1S/C32H28BrClN2O5S/c1-3-39-23-12-10-22(11-13-23)35-31-29(32(38)40-4-2)30(37)28(42-31)17-20-19-36(26-14-9-21(33)18-24(20)26)15-16-41-27-8-6-5-7-25(27)34/h5-14,17-19,37H,3-4,15-16H2,1-2H3/b28-17-,35-31-
• InChIKey: BLPFBKLSHMPKPC-BHDRSVJMSA-N
• XLogP: 8.73
• TPSA: 82.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.01
LogP ≤ 5	8.73
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-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (CID 137124627) is ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CCOc3ccccc3Cl)c3ccc(Br)cc23)S/C1=N\c1ccc(OCC)cc1.

What is the InChIKey of ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?

The InChIKey is BLPFBKLSHMPKPC-BHDRSVJMSA-N. The full InChI is InChI=1S/C32H28BrClN2O5S/c1-3-39-23-12-10-22(11-13-23)35-31-29(32(38)40-4-2)30(37)28(42-31)17-20-19-36(26-14-9-21(33)18-24(20)26)15-16-41-27-8-6-5-7-25(27)34/h5-14,17-19,37H,3-4,15-16H2,1-2H3/b28-17-,35-31-.

What are the key properties of ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?

ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 668.01 g/mol, XLogP of 8.73, 10 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-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137124627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).