chempirical

Alosetron

C17H18N4OCAS 122852-42-0294.36 g/mol

Open in Covalent MOL file
NNHNNO
AmideLactam

Properties

Molecular formula
C17H18N4O
Molar mass
294.36 g/mol
Exact mass
294.1481 Da
Melting point
238–240 °C
logP
2.41Crippen estimate
Polar surface area
53.9 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
122852-42-0
SMILES
Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O
InChIKey
JSWZEAMFRNKZNL-UHFFFAOYSA-N
InChI
InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)

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

Names and synonyms

6 names
  • 1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-
  • 1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-
  • 2,3,4,5-Tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1H-pyrido[4,3-b]indol-1-one
  • GR 68755X
  • GR 68755
  • Lotronex

Work with Alosetron

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

Alosetron hydrochloride122852-69-194 % similar 1,2,3,9-Tetrahydro-9-methyl-4H-carbazol-4-one27387-31-141 % similar Ondansetron116002-70-138 % similar Ondansetron99614-02-538 % similar 2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-B]indol-1-one122852-75-937 % similar 3-[(Dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one hydrochloride99614-70-736 % similar Ondansetron hydrochloride99614-01-436 % similar Ondansetron hydrochloride dihydrate103639-04-935 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook