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

C30H26N4O3 — CID 3880892

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide (PubChem CID 3880892) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide
• PubChem CID: 3880892
• Molecular Formula: C30H26N4O3
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.20
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide
• SMILES: C#CCn1cc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c2ccccc21
• InChI: InChI=1S/C30H26N4O3/c1-4-17-33-19-23(27-7-5-6-8-28(27)33)18-31-32-30(35)29-16-15-26(37-29)20-36-25-13-11-24(12-14-25)34-21(2)9-10-22(34)3/h1,5-16,18-19H,17,20H2,2-3H3,(H,32,35)
• InChIKey: CRVMCWKDMAIHHS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 73.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.62
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-[(1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide (CID 3880892) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(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-[(1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide is C#CCn1cc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c2ccccc21.

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

The InChIKey is CRVMCWKDMAIHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-4-17-33-19-23(27-7-5-6-8-28(27)33)18-31-32-30(35)29-16-15-26(37-29)20-36-25-13-11-24(12-14-25)34-21(2)9-10-22(34)3/h1,5-16,18-19H,17,20H2,2-3H3,(H,32,35).

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 5.62, 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-[(1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 3880892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).