ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate

C33H37N3O6S — CID 137124369

About ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137124369) has the molecular formula C33H37N3O6S and a molecular weight of 603.74 g/mol. Its IUPAC name is ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137124369
• Molecular Formula: C33H37N3O6S
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.24
• IUPAC Name: ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NC[C@H]3CCCO3)c3c(CC)cccc23)S/C1=N\c1ccc(OCC)cc1
• InChI: InChI=1S/C33H37N3O6S/c1-4-21-9-7-11-26-22(19-36(30(21)26)20-28(37)34-18-25-10-8-16-42-25)17-27-31(38)29(33(39)41-6-3)32(43-27)35-23-12-14-24(15-13-23)40-5-2/h7,9,11-15,17,19,25,38H,4-6,8,10,16,18,20H2,1-3H3,(H,34,37)/b27-17-,35-32-/t25-/m1/s1
• InChIKey: FCKISHRBPYAHQO-JVBIGCRBSA-N
• XLogP: 6.09
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137124369) is ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NC[C@H]3CCCO3)c3c(CC)cccc23)S/C1=N\c1ccc(OCC)cc1.

What is the InChIKey of ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

The InChIKey is FCKISHRBPYAHQO-JVBIGCRBSA-N. The full InChI is InChI=1S/C33H37N3O6S/c1-4-21-9-7-11-26-22(19-36(30(21)26)20-28(37)34-18-25-10-8-16-42-25)17-27-31(38)29(33(39)41-6-3)32(43-27)35-23-12-14-24(15-13-23)40-5-2/h7,9,11-15,17,19,25,38H,4-6,8,10,16,18,20H2,1-3H3,(H,34,37)/b27-17-,35-32-/t25-/m1/s1.

What are the key properties of ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 603.74 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137124369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).