ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate

C28H29N3O6S — CID 137130946

About ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (PubChem CID 137130946) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
• PubChem CID: 137130946
• Molecular Formula: C28H29N3O6S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.18
• IUPAC Name: ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NCCOC)c3ccccc23)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C28H29N3O6S/c1-4-37-28(34)25-26(33)23(38-27(25)30-19-9-11-20(36-3)12-10-19)15-18-16-31(17-24(32)29-13-14-35-2)22-8-6-5-7-21(18)22/h5-12,15-16,33H,4,13-14,17H2,1-3H3,(H,29,32)/b23-15-,30-27-
• InChIKey: FEXDVBNRJVTGRI-KWSKTOGSSA-N
• XLogP: 4.61
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (CID 137130946) is ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NCCOC)c3ccccc23)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is FEXDVBNRJVTGRI-KWSKTOGSSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-4-37-28(34)25-26(33)23(38-27(25)30-19-9-11-20(36-3)12-10-19)15-18-16-31(17-24(32)29-13-14-35-2)22-8-6-5-7-21(18)22/h5-12,15-16,33H,4,13-14,17H2,1-3H3,(H,29,32)/b23-15-,30-27-.

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

ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137130946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).