ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate

C31H35N3O5S — CID 137124585

About ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (PubChem CID 137124585) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
• PubChem CID: 137124585
• Molecular Formula: C31H35N3O5S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.23
• IUPAC Name: ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)N(CC)CC)c3c(CC)cccc23)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C31H35N3O5S/c1-6-20-11-10-12-24-21(18-34(28(20)24)19-26(35)33(7-2)8-3)17-25-29(36)27(31(37)39-9-4)30(40-25)32-22-13-15-23(38-5)16-14-22/h10-18,36H,6-9,19H2,1-5H3/b25-17-,32-30-
• InChIKey: SEAZJCPCPRTLSU-IOZDEXDFSA-N
• XLogP: 6.27
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	6.27
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]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (CID 137124585) is ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)N(CC)CC)c3c(CC)cccc23)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?

The InChIKey is SEAZJCPCPRTLSU-IOZDEXDFSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-6-20-11-10-12-24-21(18-34(28(20)24)19-26(35)33(7-2)8-3)17-25-29(36)27(31(37)39-9-4)30(40-25)32-22-13-15-23(38-5)16-14-22/h10-18,36H,6-9,19H2,1-5H3/b25-17-,32-30-.

What are the key properties of ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?

ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate has a molecular weight of 561.70 g/mol, XLogP of 6.27, 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]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137124585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).