5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide

C34H29FN4O3 — CID 126411867

About 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide (PubChem CID 126411867) has the molecular formula C34H29FN4O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126411867
• Molecular Formula: C34H29FN4O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.22
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cn(Cc4ccccc4F)c4ccccc34)o2)cc1
• InChI: InChI=1S/C34H29FN4O3/c1-23-11-12-24(2)39(23)27-13-15-28(16-14-27)41-22-29-17-18-33(42-29)34(40)37-36-19-26-21-38(32-10-6-4-8-30(26)32)20-25-7-3-5-9-31(25)35/h3-19,21H,20,22H2,1-2H3,(H,37,40)/b36-19+
• InChIKey: ZWAYOPPRPASYAF-ODNPBWNPSA-N
• XLogP: 7.17
• TPSA: 73.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide (CID 126411867) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide.

What is the SMILES notation for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cn(Cc4ccccc4F)c4ccccc34)o2)cc1.

What is the InChIKey of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide?

The InChIKey is ZWAYOPPRPASYAF-ODNPBWNPSA-N. The full InChI is InChI=1S/C34H29FN4O3/c1-23-11-12-24(2)39(23)27-13-15-28(16-14-27)41-22-29-17-18-33(42-29)34(40)37-36-19-26-21-38(32-10-6-4-8-30(26)32)20-25-7-3-5-9-31(25)35/h3-19,21H,20,22H2,1-2H3,(H,37,40)/b36-19+.

What are the key properties of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide?

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126411867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).