N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

C31H32FN5O3 — CID 91089748

About N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 91089748) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 91089748
• Molecular Formula: C31H32FN5O3
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.25
• IUPAC Name: N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccc4c(c3)OCC4)C3C(=O)Nc4cc(F)ccc43)cc2)CC1
• InChI: InChI=1S/C31H32FN5O3/c1-35-12-14-37(15-13-35)19-28(38)36(2)24-8-6-23(7-9-24)33-30(21-4-3-20-11-16-40-27(20)17-21)29-25-10-5-22(32)18-26(25)34-31(29)39/h3-10,17-18,29H,11-16,19H2,1-2H3,(H,34,39)/b33-30+
• InChIKey: VDIFHSFEXVWLKF-KKYHWDRJSA-N
• XLogP: 3.83
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide (CID 91089748) is N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccc4c(c3)OCC4)C3C(=O)Nc4cc(F)ccc43)cc2)CC1.

What is the InChIKey of N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?

The InChIKey is VDIFHSFEXVWLKF-KKYHWDRJSA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-35-12-14-37(15-13-35)19-28(38)36(2)24-8-6-23(7-9-24)33-30(21-4-3-20-11-16-40-27(20)17-21)29-25-10-5-22(32)18-26(25)34-31(29)39/h3-10,17-18,29H,11-16,19H2,1-2H3,(H,34,39)/b33-30+.

What are the key properties of N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?

N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 541.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 91089748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).