5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide

C33H35IN4O7 — CID 126406844

About 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126406844) has the molecular formula C33H35IN4O7 and a molecular weight of 726.57 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126406844
• Molecular Formula: C33H35IN4O7
• Molecular Weight: 726.57 g/mol
• Exact Mass: 726.16
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(I)c1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C33H35IN4O7/c1-4-42-30-18-24(17-28(34)32(30)44-21-31(39)37-13-15-41-16-14-37)19-35-36-33(40)29-12-11-27(45-29)20-43-26-9-7-25(8-10-26)38-22(2)5-6-23(38)3/h5-12,17-19H,4,13-16,20-21H2,1-3H3,(H,36,40)/b35-19+
• InChIKey: JUOZGYJNTPYCEA-XZYGTATASA-N
• XLogP: 5.27
• TPSA: 116.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide (CID 126406844) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide.

What is the SMILES notation for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(I)c1OCC(=O)N1CCOCC1.

What is the InChIKey of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide?

The InChIKey is JUOZGYJNTPYCEA-XZYGTATASA-N. The full InChI is InChI=1S/C33H35IN4O7/c1-4-42-30-18-24(17-28(34)32(30)44-21-31(39)37-13-15-41-16-14-37)19-35-36-33(40)29-12-11-27(45-29)20-43-26-9-7-25(8-10-26)38-22(2)5-6-23(38)3/h5-12,17-19H,4,13-16,20-21H2,1-3H3,(H,36,40)/b35-19+.

What are the key properties of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide?

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 726.57 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-5-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126406844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).