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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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).