4-(5-Fluoro-1H-indol-3-yl)-butyric acid

C₁₂H₁₂FNO₂CAS 319-72-2221.23 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₂H₁₂FNO₂
Molar mass: 221.23 g/mol
Exact mass: 221.0852 Da
logP: 2.71Crippen estimate
Polar surface area: 53.1 Å²
H-bond donors / acceptors: 2 / 1
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

319-72-2

SMILES

C1=CC2=C(C=C1F)C(=CN2)CCCC(=O)O

InChIKey

IJAVCLNGRFTCBG-UHFFFAOYSA-N

InChI

InChI=1S/C12H12FNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)

Weigh it out

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Names and synonyms

1 names

4-(5-Fluoro-1H-indol-3-yl)butanoic acid

Work with 4-(5-Fluoro-1H-indol-3-yl)-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

5-Fluoroindole-3-acetic acid443-73-274 % similar 5-Bromo-1H-indole-3-butanoic acid13993-31-269 % similar Indole-3-butyric acid133-32-465 % similar 6-Fluoroindole-3-acetic acid443-75-459 % similar Serotonin adipate16031-83-757 % similar 5-Fluoro-DL-tryptophan154-08-555 % similar 4-(4-Fluorophenyl)butanoic acid589-06-055 % similar 5-Fluorotryptamine576-16-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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