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

C31H28N4O3 — CID 126411318

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide (PubChem CID 126411318) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide
• PubChem CID: 126411318
• Molecular Formula: C31H28N4O3
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.22
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide
• SMILES: C#CCn1c(C)c(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c2ccccc21
• InChI: InChI=1S/C31H28N4O3/c1-5-18-34-23(4)28(27-8-6-7-9-29(27)34)19-32-33-31(36)30-17-16-26(38-30)20-37-25-14-12-24(13-15-25)35-21(2)10-11-22(35)3/h1,6-17,19H,18,20H2,2-4H3,(H,33,36)/b32-19+
• InChIKey: XZBRETQOUWEKGF-BIZUNTBRSA-N
• XLogP: 5.93
• TPSA: 73.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.93
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide (CID 126411318) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide is C#CCn1c(C)c(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c2ccccc21.

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

The InChIKey is XZBRETQOUWEKGF-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-5-18-34-23(4)28(27-8-6-7-9-29(27)34)19-32-33-31(36)30-17-16-26(38-30)20-37-25-14-12-24(13-15-25)35-21(2)10-11-22(35)3/h1,6-17,19H,18,20H2,2-4H3,(H,33,36)/b32-19+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 5.93, 8 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)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126411318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).