chempirical

4,6-Dichloro-1H-indole-2-carboxylic acid

C9H5Cl2NO2CAS 101861-63-6230.04 g/mol

Open in Covalent MOL file
HNOHOClCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H5Cl2NO2
Molar mass
230.04 g/mol
Exact mass
228.9697 Da
logP
3.17Crippen estimate
Polar surface area
53.1 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
1

Identifiers

CAS number
101861-63-6
SMILES
C1=C(C=C(C2=C1NC(=C2)C(=O)O)Cl)Cl
InChIKey
DHXISZKSSIWRLH-UHFFFAOYSA-N
InChI
InChI=1S/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)

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Work with 4,6-Dichloro-1H-indole-2-carboxylic 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

5,7-Dichlorokynurenic acid131123-76-766 % similar 7-Chlorokynurenic acid18000-24-360 % similar 6-Chloro-1H-indole-2-carboxylic acid16732-75-557 % similar 5-Chloro-1H-indole-2-carboxylic acid10517-21-254 % similar 2,4,6-Trichlorobenzoic acid50-43-153 % similar 4-Methyl-1H-indole-2-carboxylic acid18474-57-249 % similar 4,6-Difluoro-1H-indole-2-carboxylic acid247564-66-549 % similar 4-Fluoro-1H-indole-2-carboxylic acid399-68-849 % similar

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

Elsewhere

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