3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid

C26H20F3N3O4 — CID 152773438

IUPAC3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid
SMILESCc1ccc(C(=O)NN=Cc2c(O)n(-c3cccc(C(=O)O)c3)c3cc(C(F)(F)F)ccc23)cc1C
InChIInChI=1S/C26H20F3N3O4/c1-14-6-7-16(10-15(14)2)23(33)31-30-13-21-20-9-8-18(26(27,28)29)12-22(20)32(24(21)34)19-5-3-4-17(11-19)25(35)36/h3-13,34H,1-2H3,(H,31,33)(H,35,36)
InChIKeyCJIQMKKXVQYZSA-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.43
Rot. Bonds5

About 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid

3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid (PubChem CID 152773438) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid
PubChem CID152773438
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Name3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid
SMILESCc1ccc(C(=O)NN=Cc2c(O)n(-c3cccc(C(=O)O)c3)c3cc(C(F)(F)F)ccc23)cc1C
InChIInChI=1S/C26H20F3N3O4/c1-14-6-7-16(10-15(14)2)23(33)31-30-13-21-20-9-8-18(26(27,28)29)12-22(20)32(24(21)34)19-5-3-4-17(11-19)25(35)36/h3-13,34H,1-2H3,(H,31,33)(H,35,36)
InChIKeyCJIQMKKXVQYZSA-UHFFFAOYSA-N
XLogP5.43
TPSA103.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.43
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

4-[2-hydroxy-3-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]indol-1-yl]benzoic acid
CID 135796826
3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid
CID 91019648
3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 135466019
4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
CID 136595957
2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid
CID 142696019
N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169906
2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126216477
N-[(E)-(4-iodophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211160
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137045218
N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 137264833
N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 3750911
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137031731

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid (CID 152773438) is 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid is Cc1ccc(C(=O)NN=Cc2c(O)n(-c3cccc(C(=O)O)c3)c3cc(C(F)(F)F)ccc23)cc1C.
What is the InChIKey of 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The InChIKey is CJIQMKKXVQYZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c1-14-6-7-16(10-15(14)2)23(33)31-30-13-21-20-9-8-18(26(27,28)29)12-22(20)32(24(21)34)19-5-3-4-17(11-19)25(35)36/h3-13,34H,1-2H3,(H,31,33)(H,35,36).
What are the key properties of 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid?
3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid has a molecular weight of 495.46 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 152773438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).