1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione

C21H13F3N2O4 — CID 46945664

IUPAC1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Oc3ccccn3)cc2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C21H13F3N2O4/c22-21(23,24)30-15-8-9-17-16(11-15)19(27)20(28)26(17)12-13-4-6-14(7-5-13)29-18-3-1-2-10-25-18/h1-11H,12H2
InChIKeyNFOKHFBCWXGYNA-UHFFFAOYSA-N
MW414.34 g/mol
LogP4.50
Rot. Bonds5

About 1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione

1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione (PubChem CID 46945664) has the molecular formula C21H13F3N2O4 and a molecular weight of 414.34 g/mol. Its IUPAC name is 1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
PubChem CID46945664
Molecular FormulaC21H13F3N2O4
Molecular Weight414.34 g/mol
Exact Mass414.08
IUPAC Name1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Oc3ccccn3)cc2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C21H13F3N2O4/c22-21(23,24)30-15-8-9-17-16(11-15)19(27)20(28)26(17)12-13-4-6-14(7-5-13)29-18-3-1-2-10-25-18/h1-11H,12H2
InChIKeyNFOKHFBCWXGYNA-UHFFFAOYSA-N
XLogP4.50
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The IUPAC name of 1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione (CID 46945664) is 1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione.
What is the SMILES notation for 1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The canonical SMILES for 1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione is O=C1C(=O)N(Cc2ccc(Oc3ccccn3)cc2)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The InChIKey is NFOKHFBCWXGYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O4/c22-21(23,24)30-15-8-9-17-16(11-15)19(27)20(28)26(17)12-13-4-6-14(7-5-13)29-18-3-1-2-10-25-18/h1-11H,12H2.
What are the key properties of 1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione has a molecular weight of 414.34 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pyridin-2-yloxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione is sourced from PubChem (CID 46945664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).