chempirical

Eletriptan

C22H26N2O2SCAS 143322-58-1382.52 g/mol

Open in Covalent MOL file
NHNSOO
SulfoneTertiary amine

Properties

Molecular formula
C22H26N2O2S
Molar mass
382.52 g/mol
Exact mass
382.1715 Da
logP
3.82Crippen estimate
Polar surface area
53.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
143322-58-1
SMILES
CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChIKey
PWVXXGRKLHYWKM-LJQANCHMSA-N
InChI
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 1H-Indole, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-
  • 1H-Indole, 3-[(1-methyl-2-pyrrolidinyl)methyl]-5-[2-(phenylsulfonyl)ethyl]-, (R)-
  • 3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-1H-indole
  • UK 116044
  • (R)-5-[2-(Benzenesulfonyl)ethyl]-3-[(N-methylpyrrolidin-2-yl)methyl]-1H-indole

Work with Eletriptan

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

Eletriptan hydrobromide177834-92-395 % similar 5-Bromo-3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-1H-indole143322-57-056 % similar Almotriptan154323-57-641 % similar Naratriptan121679-13-839 % similar Sumatriptan103628-46-239 % similar 1-[3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]ethanone188113-71-539 % similar N-Methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulfonamide hydrochloride143388-64-138 % similar Zolmitriptan139264-17-836 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook