ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate

C30H22ClN3O3S — CID 137131222

About ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137131222) has the molecular formula C30H22ClN3O3S and a molecular weight of 540.04 g/mol. Its IUPAC name is ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137131222
• Molecular Formula: C30H22ClN3O3S
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.11
• IUPAC Name: ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C30H22ClN3O3S/c1-2-37-30(36)27-28(35)26(38-29(27)33-23-13-11-22(31)12-14-23)15-21-18-34(25-6-4-3-5-24(21)25)17-20-9-7-19(16-32)8-10-20/h3-15,18,35H,2,17H2,1H3/b26-15-,33-29+
• InChIKey: SAUUVHUFRCFFQO-MGBPTVOZSA-N
• XLogP: 7.41
• TPSA: 87.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137131222) is ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)S/C1=N/c1ccc(Cl)cc1.

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

The InChIKey is SAUUVHUFRCFFQO-MGBPTVOZSA-N. The full InChI is InChI=1S/C30H22ClN3O3S/c1-2-37-30(36)27-28(35)26(38-29(27)33-23-13-11-22(31)12-14-23)15-21-18-34(25-6-4-3-5-24(21)25)17-20-9-7-19(16-32)8-10-20/h3-15,18,35H,2,17H2,1H3/b26-15-,33-29+.

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

ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 540.04 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137131222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).