(2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile

C24H16F3N3O2 — CID 2321374

About (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile

(2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile (PubChem CID 2321374) has the molecular formula C24H16F3N3O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile.

Molecular Properties

• Compound Name: (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile
• PubChem CID: 2321374
• Molecular Formula: C24H16F3N3O2
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.12
• IUPAC Name: (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile
• SMILES: Cc1cc(C(=O)/C(C#N)=C2/C(=O)Nc3ccccc32)c(C)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H16F3N3O2/c1-13-10-18(14(2)30(13)16-7-5-6-15(11-16)24(25,26)27)22(31)19(12-28)21-17-8-3-4-9-20(17)29-23(21)32/h3-11H,1-2H3,(H,29,32)/b21-19+
• InChIKey: UKTWLNCYOSYDTK-XUTLUUPISA-N
• XLogP: 5.23
• TPSA: 74.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile?

The IUPAC name of (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile (CID 2321374) is (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile.

What is the SMILES notation for (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile?

The canonical SMILES for (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile is Cc1cc(C(=O)/C(C#N)=C2/C(=O)Nc3ccccc32)c(C)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile?

The InChIKey is UKTWLNCYOSYDTK-XUTLUUPISA-N. The full InChI is InChI=1S/C24H16F3N3O2/c1-13-10-18(14(2)30(13)16-7-5-6-15(11-16)24(25,26)27)22(31)19(12-28)21-17-8-3-4-9-20(17)29-23(21)32/h3-11H,1-2H3,(H,29,32)/b21-19+.

What are the key properties of (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile?

(2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile has a molecular weight of 435.41 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile is sourced from PubChem (CID 2321374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).