1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione

C21H12F4N2O4 — CID 46945663

IUPAC1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Oc3cccc(F)n3)cc2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C21H12F4N2O4/c22-17-2-1-3-18(26-17)30-13-6-4-12(5-7-13)11-27-16-9-8-14(31-21(23,24)25)10-15(16)19(28)20(27)29/h1-10H,11H2
InChIKeyRUQIIZGSRSUFTC-UHFFFAOYSA-N
MW432.33 g/mol
LogP4.64
Rot. Bonds5

About 1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione

1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione (PubChem CID 46945663) has the molecular formula C21H12F4N2O4 and a molecular weight of 432.33 g/mol. Its IUPAC name is 1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione.

Molecular Properties

Compound Name1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione
PubChem CID46945663
Molecular FormulaC21H12F4N2O4
Molecular Weight432.33 g/mol
Exact Mass432.07
IUPAC Name1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Oc3cccc(F)n3)cc2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C21H12F4N2O4/c22-17-2-1-3-18(26-17)30-13-6-4-12(5-7-13)11-27-16-9-8-14(31-21(23,24)25)10-15(16)19(28)20(27)29/h1-10H,11H2
InChIKeyRUQIIZGSRSUFTC-UHFFFAOYSA-N
XLogP4.64
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The IUPAC name of 1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione (CID 46945663) is 1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione.
What is the SMILES notation for 1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The canonical SMILES for 1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione is O=C1C(=O)N(Cc2ccc(Oc3cccc(F)n3)cc2)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The InChIKey is RUQIIZGSRSUFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2O4/c22-17-2-1-3-18(26-17)30-13-6-4-12(5-7-13)11-27-16-9-8-14(31-21(23,24)25)10-15(16)19(28)20(27)29/h1-10H,11H2.
What are the key properties of 1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione?
1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione has a molecular weight of 432.33 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione is sourced from PubChem (CID 46945663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).