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

C34H33BrN2O5S — CID 137126885

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

ethyl (5Z)-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 137126885) has the molecular formula C34H33BrN2O5S and a molecular weight of 661.62 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137126885
• Molecular Formula: C34H33BrN2O5S
• Molecular Weight: 661.62 g/mol
• Exact Mass: 660.13
• IUPAC Name: ethyl (5Z)-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CCOc3ccc(C)c(C)c3)c3ccc(Br)cc23)S/C1=N\c1ccc(OCC)cc1
• InChI: InChI=1S/C34H33BrN2O5S/c1-5-40-26-12-9-25(10-13-26)36-33-31(34(39)41-6-2)32(38)30(43-33)18-23-20-37(29-14-8-24(35)19-28(23)29)15-16-42-27-11-7-21(3)22(4)17-27/h7-14,17-20,38H,5-6,15-16H2,1-4H3/b30-18-,36-33-
• InChIKey: UVKGBVOPVKTXTG-SALZHTLRSA-N
• XLogP: 8.69
• TPSA: 82.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.62
LogP ≤ 5	8.69
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-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (CID 137126885) is ethyl (5Z)-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)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-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CCOc3ccc(C)c(C)c3)c3ccc(Br)cc23)S/C1=N\c1ccc(OCC)cc1.

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

The InChIKey is UVKGBVOPVKTXTG-SALZHTLRSA-N. The full InChI is InChI=1S/C34H33BrN2O5S/c1-5-40-26-12-9-25(10-13-26)36-33-31(34(39)41-6-2)32(38)30(43-33)18-23-20-37(29-14-8-24(35)19-28(23)29)15-16-42-27-11-7-21(3)22(4)17-27/h7-14,17-20,38H,5-6,15-16H2,1-4H3/b30-18-,36-33-.

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

ethyl (5Z)-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 661.62 g/mol, XLogP of 8.69, 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-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137126885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).