(1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide

C25H14ClF3N4O2 — CID 138490199

About (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide

(1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide (PubChem CID 138490199) has the molecular formula C25H14ClF3N4O2 and a molecular weight of 494.86 g/mol. Its IUPAC name is (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide.

Molecular Properties

• Compound Name: (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
• PubChem CID: 138490199
• Molecular Formula: C25H14ClF3N4O2
• Molecular Weight: 494.86 g/mol
• Exact Mass: 494.08
• IUPAC Name: (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
• SMILES: N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cn(C(=O)c2ccccc2)c2ccccc12
• InChI: InChI=1S/C25H14ClF3N4O2/c26-20-11-10-16(12-19(20)25(27,28)29)31-32-21(13-30)23(34)18-14-33(22-9-5-4-8-17(18)22)24(35)15-6-2-1-3-7-15/h1-12,14,31H/b32-21+
• InChIKey: LFZDVULIVAWGMJ-RUMWWMSVSA-N
• XLogP: 6.18
• TPSA: 87.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.86
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', '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 (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?

The IUPAC name of (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide (CID 138490199) is (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide.

What is the SMILES notation for (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?

The canonical SMILES for (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide is N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cn(C(=O)c2ccccc2)c2ccccc12.

What is the InChIKey of (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?

The InChIKey is LFZDVULIVAWGMJ-RUMWWMSVSA-N. The full InChI is InChI=1S/C25H14ClF3N4O2/c26-20-11-10-16(12-19(20)25(27,28)29)31-32-21(13-30)23(34)18-14-33(22-9-5-4-8-17(18)22)24(35)15-6-2-1-3-7-15/h1-12,14,31H/b32-21+.

What are the key properties of (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?

(1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide has a molecular weight of 494.86 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 138490199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).