ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate

C28H28BrN3O5S — CID 137130730

About ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 137130730) has the molecular formula C28H28BrN3O5S and a molecular weight of 598.52 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
• PubChem CID: 137130730
• Molecular Formula: C28H28BrN3O5S
• Molecular Weight: 598.52 g/mol
• Exact Mass: 597.09
• IUPAC Name: ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)S/C1=N\c1ccc(C)cc1
• InChI: InChI=1S/C28H28BrN3O5S/c1-4-37-28(35)25-26(34)23(38-27(25)31-20-8-5-17(2)6-9-20)13-18-15-32(16-24(33)30-11-12-36-3)22-10-7-19(29)14-21(18)22/h5-10,13-15,34H,4,11-12,16H2,1-3H3,(H,30,33)/b23-13-,31-27-
• InChIKey: BRKINHZRJRSNBG-RTVQRGGNSA-N
• XLogP: 5.67
• TPSA: 102.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.52
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (CID 137130730) is ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)S/C1=N\c1ccc(C)cc1.

What is the InChIKey of ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The InChIKey is BRKINHZRJRSNBG-RTVQRGGNSA-N. The full InChI is InChI=1S/C28H28BrN3O5S/c1-4-37-28(35)25-26(34)23(38-27(25)31-20-8-5-17(2)6-9-20)13-18-15-32(16-24(33)30-11-12-36-3)22-10-7-19(29)14-21(18)22/h5-10,13-15,34H,4,11-12,16H2,1-3H3,(H,30,33)/b23-13-,31-27-.

What are the key properties of ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?

ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 598.52 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137130730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).