3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide

C25H17F3N4O2 — CID 11826682

About 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide

3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide (PubChem CID 11826682) has the molecular formula C25H17F3N4O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
• PubChem CID: 11826682
• Molecular Formula: C25H17F3N4O2
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.13
• IUPAC Name: 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
• SMILES: N#Cc1cc(C(=O)N/N=C/c2cccc3c2ccn3Cc2ccc(C(F)(F)F)cc2)ccc1O
• InChI: InChI=1S/C25H17F3N4O2/c26-25(27,28)20-7-4-16(5-8-20)15-32-11-10-21-18(2-1-3-22(21)32)14-30-31-24(34)17-6-9-23(33)19(12-17)13-29/h1-12,14,33H,15H2,(H,31,34)/b30-14+
• InChIKey: HFPOQOQBQMPPBL-AMVVHIIESA-N
• XLogP: 5.05
• TPSA: 90.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide?

The IUPAC name of 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide (CID 11826682) is 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide.

What is the SMILES notation for 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide?

The canonical SMILES for 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide is N#Cc1cc(C(=O)N/N=C/c2cccc3c2ccn3Cc2ccc(C(F)(F)F)cc2)ccc1O.

What is the InChIKey of 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide?

The InChIKey is HFPOQOQBQMPPBL-AMVVHIIESA-N. The full InChI is InChI=1S/C25H17F3N4O2/c26-25(27,28)20-7-4-16(5-8-20)15-32-11-10-21-18(2-1-3-22(21)32)14-30-31-24(34)17-6-9-23(33)19(12-17)13-29/h1-12,14,33H,15H2,(H,31,34)/b30-14+.

What are the key properties of 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide?

3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide has a molecular weight of 462.43 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 11826682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).