1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one

C23H23F3N2O2 — CID 147771877

IUPAC1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one
SMILESCCC(=O)C/N=C(\C)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C23H23F3N2O2/c1-5-18(29)12-27-15(4)21-19-7-6-16(23(24,25)26)11-20(19)28(22(21)30)17-9-13(2)8-14(3)10-17/h6-11,30H,5,12H2,1-4H3/b27-15+
InChIKeyQHPYIWDNECISAK-JFLMPSFJSA-N
MW416.44 g/mol
LogP5.76
Rot. Bonds5

About 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one

1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one (PubChem CID 147771877) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one.

Molecular Properties

Compound Name1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one
PubChem CID147771877
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one
SMILESCCC(=O)C/N=C(\C)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C23H23F3N2O2/c1-5-18(29)12-27-15(4)21-19-7-6-16(23(24,25)26)11-20(19)28(22(21)30)17-9-13(2)8-14(3)10-17/h6-11,30H,5,12H2,1-4H3/b27-15+
InChIKeyQHPYIWDNECISAK-JFLMPSFJSA-N
XLogP5.76
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one?
The IUPAC name of 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one (CID 147771877) is 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one.
What is the SMILES notation for 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one?
The canonical SMILES for 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one is CCC(=O)C/N=C(\C)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one?
The InChIKey is QHPYIWDNECISAK-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-5-18(29)12-27-15(4)21-19-7-6-16(23(24,25)26)11-20(19)28(22(21)30)17-9-13(2)8-14(3)10-17/h6-11,30H,5,12H2,1-4H3/b27-15+.
What are the key properties of 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one?
1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one has a molecular weight of 416.44 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one is sourced from PubChem (CID 147771877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).