ethyl 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C28H26BrN3O5S — CID 135473678

About ethyl 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 135473678) has the molecular formula C28H26BrN3O5S and a molecular weight of 596.50 g/mol. Its IUPAC name is ethyl 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 135473678
• Molecular Formula: C28H26BrN3O5S
• Molecular Weight: 596.50 g/mol
• Exact Mass: 595.08
• IUPAC Name: ethyl 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)S/C1=N\c1ccccc1
• InChI: InChI=1S/C28H26BrN3O5S/c1-2-37-28(35)25-26(34)23(38-27(25)30-20-6-4-3-5-7-20)14-18-16-32(22-9-8-19(29)15-21(18)22)17-24(33)31-10-12-36-13-11-31/h3-9,14-16,34H,2,10-13,17H2,1H3/b23-14?,30-27-
• InChIKey: PNOBOIRZJWWGTO-WCBBWKFKSA-N
• XLogP: 5.46
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.50
LogP ≤ 5	5.46
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 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 135473678) is ethyl 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)S/C1=N\c1ccccc1.

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

The InChIKey is PNOBOIRZJWWGTO-WCBBWKFKSA-N. The full InChI is InChI=1S/C28H26BrN3O5S/c1-2-37-28(35)25-26(34)23(38-27(25)30-20-6-4-3-5-7-20)14-18-16-32(22-9-8-19(29)15-21(18)22)17-24(33)31-10-12-36-13-11-31/h3-9,14-16,34H,2,10-13,17H2,1H3/b23-14?,30-27-.

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

ethyl 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 596.50 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135473678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).