Indole-3-(4'-oxo)butyric acid

C₁₂H₁₁NO₃CAS 835-45-0217.22 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₂H₁₁NO₃
Molar mass: 217.22 g/mol
Exact mass: 217.0739 Da
logP: 2.22Crippen estimate
Polar surface area: 70.2 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

835-45-0

SMILES

C1=CC=C2C(=C1)C(=CN2)C(=O)CCC(=O)O

InChIKey

NLUOPJQCFYTMGC-UHFFFAOYSA-N

InChI

InChI=1S/C12H11NO3/c14-11(5-6-12(15)16)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5-6H2,(H,15,16)

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Work with Indole-3-(4'-oxo)butyric acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1H-Indole-3-propanoic acid830-96-664 % similar Indole-3-butyric acid133-32-461 % similar 4-Naphthalen-1-yl-4-oxo-butyric acid4653-13-860 % similar Indole-3-carboxylic acid771-50-658 % similar Indole-3-acetic acid87-51-457 % similar Indole-3-glyoxylic acid1477-49-254 % similar 3-Benzoylpropionic acid2051-95-853 % similar Menbutone3562-99-052 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Phenyl-5-methyloxazole-4-acetic acid107367-98-6 Methyl N-(7-hydroxy-1-naphthalenyl)carbamate132-63-8 Oxazolone15646-46-5 4-Hydroxyquinoline-3-carboxylic acid ethyl ester26892-90-0 5-(3-Aminophenyl)furan-2-carboxylic acid methyl ester54023-06-2 Ethyl 3-cyano-3-phenylpyruvate6362-63-6 Ethyl 5-phenylisoxazole-3-carboxylate7063-99-2

Elsewhere

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