chempirical

Laropiprant

C21H19ClFNO4SCAS 571170-77-9435.89 g/mol

Open in Covalent MOL file
SOOFNClOOH
Aryl halideCarboxylic acidSulfone

Properties

Molecular formula
C21H19ClFNO4S
Molar mass
435.89 g/mol
Exact mass
435.0707 Da
Melting point
175 °C
logP
4.39Crippen estimate
Polar surface area
76.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
571170-77-9
SMILES
CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey
NXFFJDQHYLNEJK-CYBMUJFWSA-N
InChI
InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1

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Names and synonyms

5 names
  • Cyclopent[b]indole-3-acetic acid, 4-[(4-chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-, (3R)-
  • (3R)-4-[(4-Chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)cyclopent[b]indole-3-acetic acid
  • MK 0524
  • Cardaptive
  • (R)-2-(4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid

Work with Laropiprant

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

3-(4-Chlorophenyl)pentanedioic acid35271-74-035 % similar Baclofen1134-47-034 % similar (-)-Baclofen69308-37-834 % similar (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-333 % similar β-(2-Amino-2-oxoethyl)-4-chlorobenzenepropanoic acid1141-23-732 % similar (4-Chlorophenyl)acetic acid1878-66-630 % similar 4-(Methylsulfonyl)phenylacetic acid90536-66-630 % similar

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

Elsewhere

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