3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid

C24H15ClF3N3O4 — CID 69137969

IUPAC3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid
SMILESNN(/C=C1/C(=O)N(c2cccc(C(=O)O)c2)c2cc(C(F)(F)F)ccc21)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClF3N3O4/c25-16-7-4-13(5-8-16)21(32)30(29)12-19-18-9-6-15(24(26,27)28)11-20(18)31(22(19)33)17-3-1-2-14(10-17)23(34)35/h1-12H,29H2,(H,34,35)/b19-12+
InChIKeyFLULUUSOKVZTNI-XDHOZWIPSA-N
MW501.85 g/mol
LogP5.09
Rot. Bonds4

About 3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid

3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid (PubChem CID 69137969) has the molecular formula C24H15ClF3N3O4 and a molecular weight of 501.85 g/mol. Its IUPAC name is 3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid
PubChem CID69137969
Molecular FormulaC24H15ClF3N3O4
Molecular Weight501.85 g/mol
Exact Mass501.07
IUPAC Name3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid
SMILESNN(/C=C1/C(=O)N(c2cccc(C(=O)O)c2)c2cc(C(F)(F)F)ccc21)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClF3N3O4/c25-16-7-4-13(5-8-16)21(32)30(29)12-19-18-9-6-15(24(26,27)28)11-20(18)31(22(19)33)17-3-1-2-14(10-17)23(34)35/h1-12H,29H2,(H,34,35)/b19-12+
InChIKeyFLULUUSOKVZTNI-XDHOZWIPSA-N
XLogP5.09
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.85
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid
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3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid
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3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid
CID 89361126
3-[2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10384140
3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid
CID 91019648
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
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(4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
CID 2329226
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
3-[5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3607103
4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 3734576
3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99651314
3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
CID 139033283

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The IUPAC name of 3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid (CID 69137969) is 3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The canonical SMILES for 3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid is NN(/C=C1/C(=O)N(c2cccc(C(=O)O)c2)c2cc(C(F)(F)F)ccc21)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The InChIKey is FLULUUSOKVZTNI-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H15ClF3N3O4/c25-16-7-4-13(5-8-16)21(32)30(29)12-19-18-9-6-15(24(26,27)28)11-20(18)31(22(19)33)17-3-1-2-14(10-17)23(34)35/h1-12H,29H2,(H,34,35)/b19-12+.
What are the key properties of 3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid?
3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid has a molecular weight of 501.85 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-[[amino-(4-chlorobenzoyl)amino]methylidene]-2-oxo-6-(trifluoromethyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 69137969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).