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

C30H33N3O5S — CID 137130717

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

ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 137130717) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137130717
• Molecular Formula: C30H33N3O5S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.21
• IUPAC Name: ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)N(CC)CC)c3ccccc23)S/C1=N\c1ccc(OCC)cc1
• InChI: InChI=1S/C30H33N3O5S/c1-5-32(6-2)26(34)19-33-18-20(23-11-9-10-12-24(23)33)17-25-28(35)27(30(36)38-8-4)29(39-25)31-21-13-15-22(16-14-21)37-7-3/h9-18,35H,5-8,19H2,1-4H3/b25-17-,31-29-
• InChIKey: SDRATWQXCUHWST-JLHCICNNSA-N
• XLogP: 6.10
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	6.10
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-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (CID 137130717) is ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)N(CC)CC)c3ccccc23)S/C1=N\c1ccc(OCC)cc1.

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

The InChIKey is SDRATWQXCUHWST-JLHCICNNSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-5-32(6-2)26(34)19-33-18-20(23-11-9-10-12-24(23)33)17-25-28(35)27(30(36)38-8-4)29(39-25)31-21-13-15-22(16-14-21)37-7-3/h9-18,35H,5-8,19H2,1-4H3/b25-17-,31-29-.

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

ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137130717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).