N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide

C22H22F3N3O3 — CID 136503925

IUPACN-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide
SMILESC/C(=N\NC(=O)C(C)O)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H22F3N3O3/c1-11-7-12(2)9-16(8-11)28-18-10-15(22(23,24)25)5-6-17(18)19(21(28)31)13(3)26-27-20(30)14(4)29/h5-10,14,29,31H,1-4H3,(H,27,30)/b26-13+
InChIKeyAGBSHVHOVNLWIV-LGJNPRDNSA-N
MW433.43 g/mol
LogP4.19
Rot. Bonds4

About N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide

N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide (PubChem CID 136503925) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide.

Molecular Properties

Compound NameN-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide
PubChem CID136503925
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC NameN-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide
SMILESC/C(=N\NC(=O)C(C)O)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H22F3N3O3/c1-11-7-12(2)9-16(8-11)28-18-10-15(22(23,24)25)5-6-17(18)19(21(28)31)13(3)26-27-20(30)14(4)29/h5-10,14,29,31H,1-4H3,(H,27,30)/b26-13+
InChIKeyAGBSHVHOVNLWIV-LGJNPRDNSA-N
XLogP4.19
TPSA86.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one
CID 147771877
3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid
CID 136595948
N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide
CID 136503921
1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one
CID 157411258
3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol
CID 135886415
1-cyclopropyl-2-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]ethanone
CID 159579442
5-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]-4-oxopentanamide;5-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]-4-oxo-N-phenylpentanamide;1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]pentan-2-one;5-hydroxy-1-[1-[2-hydroxy-6-methyl-1-(3-methylphenyl)indol-3-yl]ethylideneamino]pentan-2-one;5-hydroxy-1-[1-[2-hydroxy-6-methyl-1-(4-methylphenyl)indol-3-yl]ethylideneamino]pentan-2-one;5-hydroxy-1-[1-[2-hydroxy-1-(3-methylphenyl)-6-(trifluoromethyl)indol-3-yl]ethylideneamino]pentan-2-one
CID 158518503
N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide
CID 162571332
N-[(Z)-1-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)-3H-indol-3-yl]ethylideneamino]acetamide
CID 123797114
3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid
CID 135929187
1-[1-propan-2-yl-6-(trifluoromethyl)indol-3-yl]ethanone
CID 117122110
1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one
CID 158519169

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide?
The IUPAC name of N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide (CID 136503925) is N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide.
What is the SMILES notation for N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide?
The canonical SMILES for N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide is C/C(=N\NC(=O)C(C)O)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide?
The InChIKey is AGBSHVHOVNLWIV-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-11-7-12(2)9-16(8-11)28-18-10-15(22(23,24)25)5-6-17(18)19(21(28)31)13(3)26-27-20(30)14(4)29/h5-10,14,29,31H,1-4H3,(H,27,30)/b26-13+.
What are the key properties of N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide?
N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide has a molecular weight of 433.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide is sourced from PubChem (CID 136503925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).