2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid

C12H12N2O3 — CID 137279422

IUPAC2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid
SMILESCCC(/N=C1\C(=O)Nc2ccccc21)C(=O)O
InChIInChI=1S/C12H12N2O3/c1-2-8(12(16)17)13-10-7-5-3-4-6-9(7)14-11(10)15/h3-6,8H,2H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyGJOJCVMAXPQAKS-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.29
Rot. Bonds3

About 2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid

2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid (PubChem CID 137279422) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid
PubChem CID137279422
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid
SMILESCCC(/N=C1\C(=O)Nc2ccccc21)C(=O)O
InChIInChI=1S/C12H12N2O3/c1-2-8(12(16)17)13-10-7-5-3-4-6-9(7)14-11(10)15/h3-6,8H,2H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyGJOJCVMAXPQAKS-UHFFFAOYSA-N
XLogP1.29
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic 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

[(Z)-(2-oxo-1H-indol-3-ylidene)amino] acetate
CID 136661922
3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one
CID 135891668
(2S)-2-aminopropanoic acid;1H-indole-2,3-dione
CID 18646190
3-[2-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one
CID 135406079
3-(2-ethoxy-3-hydroxypropoxy)imino-1H-indol-2-one
CID 137187025
3-(benzhydrylidenehydrazinylidene)-1H-indol-2-one
CID 135521199
(3Z)-3-[(2-oxo-1,2-diphenylethylidene)hydrazinylidene]-1H-indol-2-one
CID 135766320
(3Z)-3-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1H-indol-2-one
CID 136828463
3-(4-ethoxyphenyl)imino-1H-indol-2-one
CID 135502764
2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135484693
3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one
CID 139084077
1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-phenylurea
CID 135995901

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid?
The IUPAC name of 2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid (CID 137279422) is 2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid.
What is the SMILES notation for 2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid?
The canonical SMILES for 2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid is CCC(/N=C1\C(=O)Nc2ccccc21)C(=O)O.
What is the InChIKey of 2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid?
The InChIKey is GJOJCVMAXPQAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-8(12(16)17)13-10-7-5-3-4-6-9(7)14-11(10)15/h3-6,8H,2H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid?
2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid is sourced from PubChem (CID 137279422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).