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

C36H32FN5O4 — CID 126409692

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methylindol-3-yl]methylideneamino]furan-2-carboxamide (PubChem CID 126409692) has the molecular formula C36H32FN5O4 and a molecular weight of 617.68 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methylindol-3-yl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methylindol-3-yl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126409692
• Molecular Formula: C36H32FN5O4
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.24
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methylindol-3-yl]methylideneamino]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3c(C)n(CC(=O)Nc4ccc(F)cc4)c4ccccc34)o2)cc1
• InChI: InChI=1S/C36H32FN5O4/c1-23-8-9-24(2)42(23)28-14-16-29(17-15-28)45-22-30-18-19-34(46-30)36(44)40-38-20-32-25(3)41(33-7-5-4-6-31(32)33)21-35(43)39-27-12-10-26(37)11-13-27/h4-20H,21-22H2,1-3H3,(H,39,43)(H,40,44)/b38-20+
• InChIKey: SJONHBTXERSLNM-CHSHITCJSA-N
• XLogP: 7.07
• TPSA: 102.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-fluoroanilino)-2-oxoethyl]-2-methylindol-3-yl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methylindol-3-yl]methylideneamino]furan-2-carboxamide (CID 126409692) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methylindol-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-(4-fluoroanilino)-2-oxoethyl]-2-methylindol-3-yl]methylideneamino]furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methylindol-3-yl]methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3c(C)n(CC(=O)Nc4ccc(F)cc4)c4ccccc34)o2)cc1.

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

The InChIKey is SJONHBTXERSLNM-CHSHITCJSA-N. The full InChI is InChI=1S/C36H32FN5O4/c1-23-8-9-24(2)42(23)28-14-16-29(17-15-28)45-22-30-18-19-34(46-30)36(44)40-38-20-32-25(3)41(33-7-5-4-6-31(32)33)21-35(43)39-27-12-10-26(37)11-13-27/h4-20H,21-22H2,1-3H3,(H,39,43)(H,40,44)/b38-20+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methylindol-3-yl]methylideneamino]furan-2-carboxamide has a molecular weight of 617.68 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-fluoroanilino)-2-oxoethyl]-2-methylindol-3-yl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126409692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).