2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid

C12H5F3N2O4 — CID 69024883

IUPAC2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid
SMILESN#CC(C(=O)O)=C1C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C12H5F3N2O4/c13-12(14,15)21-5-1-2-8-6(3-5)9(10(18)17-8)7(4-16)11(19)20/h1-3H,(H,17,18)(H,19,20)
InChIKeyGMJHOXPTAKAKMV-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.90
Rot. Bonds2

About 2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid

2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid (PubChem CID 69024883) has the molecular formula C12H5F3N2O4 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid
PubChem CID69024883
Molecular FormulaC12H5F3N2O4
Molecular Weight298.18 g/mol
Exact Mass298.02
IUPAC Name2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid
SMILESN#CC(C(=O)O)=C1C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C12H5F3N2O4/c13-12(14,15)21-5-1-2-8-6(3-5)9(10(18)17-8)7(4-16)11(19)20/h1-3H,(H,17,18)(H,19,20)
InChIKeyGMJHOXPTAKAKMV-UHFFFAOYSA-N
XLogP1.90
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate
CID 58017109
(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide
CID 44713865
(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile
CID 6069069
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 69305785
(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyano-N-phenylacetamide
CID 44713861
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 46233648
6-(trifluoromethoxy)-2,3-dihydro-1H-quinolin-4-one
CID 15550363
(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561800
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
(3R)-3-(4-tert-butylphenyl)-3-hydroxy-5-(trifluoromethoxy)-1H-indol-2-one
CID 7333227
5-(2-phenoxyethoxy)-3-propan-2-ylidene-1H-indol-2-one
CID 155518976
(3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 143823052

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid?
The IUPAC name of 2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid (CID 69024883) is 2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid.
What is the SMILES notation for 2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid?
The canonical SMILES for 2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid is N#CC(C(=O)O)=C1C(=O)Nc2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid?
The InChIKey is GMJHOXPTAKAKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3N2O4/c13-12(14,15)21-5-1-2-8-6(3-5)9(10(18)17-8)7(4-16)11(19)20/h1-3H,(H,17,18)(H,19,20).
What are the key properties of 2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid?
2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid has a molecular weight of 298.18 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid is sourced from PubChem (CID 69024883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).