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

C21H16F3N3O3 — CID 58392051

IUPAC4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
SMILESCc1noc(C)c1-c1c(/C(=N\O)C(F)(F)F)c2ccccc2n1-c1ccc(O)cc1
InChIInChI=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/b25-20+
InChIKeyVGKRRJJWKGHZCM-LKUDQCMESA-N
MW415.37 g/mol
LogP5.35
Rot. Bonds3

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

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol (PubChem CID 58392051) 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-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
PubChem CID58392051
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
SMILESCc1noc(C)c1-c1c(/C(=N\O)C(F)(F)F)c2ccccc2n1-c1ccc(O)cc1
InChIInChI=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/b25-20+
InChIKeyVGKRRJJWKGHZCM-LKUDQCMESA-N
XLogP5.35
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol?
The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol (CID 58392051) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-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-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol?
The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol is Cc1noc(C)c1-c1c(/C(=N\O)C(F)(F)F)c2ccccc2n1-c1ccc(O)cc1.
What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol?
The InChIKey is VGKRRJJWKGHZCM-LKUDQCMESA-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/b25-20+.
What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol?
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-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-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol is sourced from PubChem (CID 58392051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).