2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione

C27H17F3N4O4 — CID 58990886

About 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione

2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione (PubChem CID 58990886) has the molecular formula C27H17F3N4O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione
• PubChem CID: 58990886
• Molecular Formula: C27H17F3N4O4
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCn1nc(N2C(=O)c3ccccc3C2=O)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C27H17F3N4O4/c28-27(29,30)15-10-11-21-20(14-15)22(34-25(37)18-8-3-4-9-19(18)26(34)38)31-33(21)13-5-12-32-23(35)16-6-1-2-7-17(16)24(32)36/h1-4,6-11,14H,5,12-13H2
• InChIKey: DFDJHGPNPYAITA-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 92.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione (CID 58990886) is 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1nc(N2C(=O)c3ccccc3C2=O)c2cc(C(F)(F)F)ccc21.

What is the InChIKey of 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione?

The InChIKey is DFDJHGPNPYAITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N4O4/c28-27(29,30)15-10-11-21-20(14-15)22(34-25(37)18-8-3-4-9-19(18)26(34)38)31-33(21)13-5-12-32-23(35)16-6-1-2-7-17(16)24(32)36/h1-4,6-11,14H,5,12-13H2.

What are the key properties of 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione?

2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 518.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 58990886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).