4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol

C21H16F3N3O3 — CID 76774516

About 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol (PubChem CID 76774516) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol.

Molecular Properties

• Compound Name: 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
• PubChem CID: 76774516
• Molecular Formula: C21H16F3N3O3
• Molecular Weight: 415.37 g/mol
• Exact Mass: 415.11
• IUPAC Name: 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
• SMILES: Cc1noc(C)c1-c1c(C(=NO)C(F)(F)F)c2ccccc2n1-c1ccc(O)cc1
• InChI: InChI=1S/C21H16F3N3O3/c1-11-17(12(2)30-26-11)19-18(20(25-29)21(22,23)24)15-5-3-4-6-16(15)27(19)13-7-9-14(28)10-8-13/h3-10,28-29H,1-2H3
• InChIKey: VGKRRJJWKGHZCM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.37
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol?

The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol (CID 76774516) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol.

What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol?

The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol is Cc1noc(C)c1-c1c(C(=NO)C(F)(F)F)c2ccccc2n1-c1ccc(O)cc1.

What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol?

The InChIKey is VGKRRJJWKGHZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-11-17(12(2)30-26-11)19-18(20(25-29)21(22,23)24)15-5-3-4-6-16(15)27(19)13-7-9-14(28)10-8-13/h3-10,28-29H,1-2H3.

What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol?

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol has a molecular weight of 415.37 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol is sourced from PubChem (CID 76774516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).