1-[3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]ethanone

C24H26N2O3SCAS 188113-71-5422.54 g/mol

Open in Covalent MOL file
ONNSOO
AlkeneSulfoneTertiary amine

Properties

Molecular formula
C24H26N2O3S
Molar mass
422.54 g/mol
Exact mass
422.1664 Da
logP
4.38Crippen estimate
Polar surface area
59.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5
Stereocentres
Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 30 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
188113-71-5
SMILES
CC(=O)n1cc(C[C@H]2CCCN2C)c2cc(/C=C/S(=O)(=O)c3ccccc3)ccc21
InChIKey
MDVODIFOKYRNHD-ZISLFAKRSA-N
InChI
InChI=1S/C24H26N2O3S/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3/b14-12+/t21-/m1/s1

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Names and synonyms

3 names
  • Ethanone, 1-[3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]-
  • 1H-Indole, 1-acetyl-3-[(1-methyl-2-pyrrolidinyl)methyl]-5-[2-(phenylsulfonyl)ethenyl]-, [R-(E)]-
  • 1H-Indole, 1-acetyl-3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-

Work with 1-[3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]ethanone

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

Eletriptan143322-58-139 % similar Eletriptan hydrobromide177834-92-337 % similar 5-Bromo-3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-1H-indole143322-57-032 % similar 1,1′-(1H-Indole-1,3-diyl)bis[ethanone]17537-64-331 % similar 1-Acetylindole-3-carboxaldehyde22948-94-331 % similar 1-(3-Hydroxy-1H-indol-1-yl)ethanone33025-60-430 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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