1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one

C30H22F3N3O2 — CID 59099001

IUPAC1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Oc3ccc4[nH]ccc4c3)cc2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C30H22F3N3O2/c1-18-4-5-22(19(2)14-18)17-36-27(16-25(30(31,32)33)28(34-3)29(36)37)20-6-8-23(9-7-20)38-24-10-11-26-21(15-24)12-13-35-26/h4-16,35H,17H2,1-2H3
InChIKeyFXYFMPUWJFJIRG-UHFFFAOYSA-N
MW513.52 g/mol
LogP8.02
Rot. Bonds5

About 1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one

1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099001) has the molecular formula C30H22F3N3O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099001
Molecular FormulaC30H22F3N3O2
Molecular Weight513.52 g/mol
Exact Mass513.17
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Oc3ccc4[nH]ccc4c3)cc2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C30H22F3N3O2/c1-18-4-5-22(19(2)14-18)17-36-27(16-25(30(31,32)33)28(34-3)29(36)37)20-6-8-23(9-7-20)38-24-10-11-26-21(15-24)12-13-35-26/h4-16,35H,17H2,1-2H3
InChIKeyFXYFMPUWJFJIRG-UHFFFAOYSA-N
XLogP8.02
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one (CID 59099001) is 1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Oc3ccc4[nH]ccc4c3)cc2)n(Cc2ccc(C)cc2C)c1=O.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is FXYFMPUWJFJIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O2/c1-18-4-5-22(19(2)14-18)17-36-27(16-25(30(31,32)33)28(34-3)29(36)37)20-6-8-23(9-7-20)38-24-10-11-26-21(15-24)12-13-35-26/h4-16,35H,17H2,1-2H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 513.52 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).