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

C27H24ClN3O4S — CID 135478915

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

ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 135478915) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 135478915
• Molecular Formula: C27H24ClN3O4S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.12
• IUPAC Name: ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NC3CC3)c3ccccc23)S/C1=N\c1ccc(Cl)cc1
• InChI: InChI=1S/C27H24ClN3O4S/c1-2-35-27(34)24-25(33)22(36-26(24)30-19-9-7-17(28)8-10-19)13-16-14-31(15-23(32)29-18-11-12-18)21-6-4-3-5-20(16)21/h3-10,13-14,18,33H,2,11-12,15H2,1H3,(H,29,32)/b22-13-,30-26-
• InChIKey: NUZPMZAFGQJWTI-OPUGFCLASA-N
• XLogP: 5.77
• TPSA: 92.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
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-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 135478915) is ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NC3CC3)c3ccccc23)S/C1=N\c1ccc(Cl)cc1.

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

The InChIKey is NUZPMZAFGQJWTI-OPUGFCLASA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c1-2-35-27(34)24-25(33)22(36-26(24)30-19-9-7-17(28)8-10-19)13-16-14-31(15-23(32)29-18-11-12-18)21-6-4-3-5-20(16)21/h3-10,13-14,18,33H,2,11-12,15H2,1H3,(H,29,32)/b22-13-,30-26-.

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

ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 522.03 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 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-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135478915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).