N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide

C21H20F3N3O2 — CID 123797114

IUPACN-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide
SMILESCC(=O)N/N=C(/C)C1C(=O)N(c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H20F3N3O2/c1-11-7-12(2)9-16(8-11)27-18-10-15(21(22,23)24)5-6-17(18)19(20(27)29)13(3)25-26-14(4)28/h5-10,19H,1-4H3,(H,26,28)/b25-13-
InChIKeyRIDYIFRSRIACFY-MXAYSNPKSA-N
MW403.40 g/mol
LogP4.60
Rot. Bonds3

About N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide

N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide (PubChem CID 123797114) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide.

Molecular Properties

Compound NameN-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide
PubChem CID123797114
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide
SMILESCC(=O)N/N=C(/C)C1C(=O)N(c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H20F3N3O2/c1-11-7-12(2)9-16(8-11)27-18-10-15(21(22,23)24)5-6-17(18)19(20(27)29)13(3)25-26-14(4)28/h5-10,19H,1-4H3,(H,26,28)/b25-13-
InChIKeyRIDYIFRSRIACFY-MXAYSNPKSA-N
XLogP4.60
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide?
The IUPAC name of N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide (CID 123797114) is N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide.
What is the SMILES notation for N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide?
The canonical SMILES for N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide is CC(=O)N/N=C(/C)C1C(=O)N(c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide?
The InChIKey is RIDYIFRSRIACFY-MXAYSNPKSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-11-7-12(2)9-16(8-11)27-18-10-15(21(22,23)24)5-6-17(18)19(20(27)29)13(3)25-26-14(4)28/h5-10,19H,1-4H3,(H,26,28)/b25-13-.
What are the key properties of N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide?
N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide has a molecular weight of 403.40 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide is sourced from PubChem (CID 123797114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).