chempirical

Ex 527

C13H13ClN2OCAS 49843-98-3248.71 g/mol

Open in Covalent MOL file
NH2ONHCl
Aryl halide

Properties

Molecular formula
C13H13ClN2O
Molar mass
248.71 g/mol
Exact mass
248.0716 Da
logP
3.78Crippen estimate
Polar surface area
59.9 Ų
H-bond donors / acceptors
3 / 1
Rotatable bonds
1

Identifiers

CAS number
49843-98-3
SMILES
N=C(O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey
FUZYTVDVLBBXDL-UHFFFAOYSA-N
InChI
InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 1H-Carbazole-1-carboxamide, 6-chloro-2,3,4,9-tetrahydro-
  • 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
  • Selisistat
  • 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid amide
  • SEN 0014196
  • SIRT1 inhibitor III

Work with Ex 527

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-Chlorotryptamine3764-94-137 % similar 5-Chloroindole-3-carboxylic acid10406-05-035 % similar 5-Chlorotryptamine hydrochloride942-26-735 % similar Carprofen53716-49-734 % similar Pigment red 2023089-17-634 % similar 5-Chloro-1H-indole-2-carboxylic acid10517-21-231 % similar 5-Chloro-2-hydroxybenzamide7120-43-631 % similar 2-Amino-5-chlorobenzimidazole5418-93-931 % similar

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

Same formula

Harmine hydrochloride343-27-1 9-Aminoacridine hydrochloride monohydrate52417-22-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook