chempirical

5-Chloro-1H-indole-2-carboxylic acid

C9H6ClNO2CAS 10517-21-2195.60 g/mol

Open in Covalent MOL file
OOHClNH
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H6ClNO2
Molar mass
195.60 g/mol
Exact mass
195.0087 Da
Melting point
152 °C
logP
2.52Crippen estimate
Polar surface area
53.1 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
1

Identifiers

CAS number
10517-21-2
SMILES
O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIKey
FUQOTYRCMBZFOL-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)

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Names and synonyms

5 names
  • 1H-Indole-2-carboxylic acid, 5-chloro-
  • Indole-2-carboxylic acid, 5-chloro-
  • 5-Chloroindole-2-carboxylic acid
  • NSC 75651
  • 2-Carboxy-5-chloroindole

Work with 5-Chloro-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-Fluoroindole-2-carboxylic acid399-76-868 % similar Indole-2,5-dicarboxylic acid117140-77-967 % similar 5-Hydroxyindole-2-carboxylic acid21598-06-165 % similar 5-Methylindole-2-carboxylic acid10241-97-163 % similar Indole-2-carboxylic acid1477-50-561 % similar 7-Chlorokynurenic acid18000-24-361 % similar 5-Methoxy-1H-indole-2-carboxylic acid4382-54-159 % similar 5-Chloro-1H-pyrrolo[2,3-C]pyridine-2-carboxylic acid800401-68-756 % similar

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

Same formula

5-Chloroindole-3-carboxylic acid10406-05-0 6-Chloro-1H-indole-2-carboxylic acid16732-75-5 2-(Chloromethyl)-1H-isoindole-1,3(2H)-dione17564-64-6 7-Chloro-1H-indole-2-carboxylic acid28899-75-4

Elsewhere

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