Eletriptan hydrobromide

C₂₂H₂₇BrN₂O₂SCAS 177834-92-3463.43 g/mol

Open in Covalent MOL file

Sulfone Tertiary amine

Properties

Molecular formula: C₂₂H₂₇BrN₂O₂S
Molar mass: 463.43 g/mol
Exact mass: 462.0977 Da
logP: 4.40Crippen estimate
Polar surface area: 53.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 6
Stereocentres: Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed47.2% of notifiers
H318 Causes serious eye damage44.4% of notifiers
H319 Causes serious eye irritation54.2% of notifiers
H412 Harmful to aquatic life with long lasting effects44.4% of notifiers

Aggregated from 72 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P305+P354+P338, P317, P330, P337+P317, P501

Identifiers

CAS number

177834-92-3

SMILES

Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12

InChIKey

UTINOWOSWSPFLJ-FSRHSHDFSA-N

InChI

InChI=1S/C22H26N2O2S.BrH/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;1H/t19-;/m1./s1

Weigh it out

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

Names and synonyms

7 names

1H-Indole, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-, hydrobromide (1:1)
1H-Indole, 3-[(1-methyl-2-pyrrolidinyl)methyl]-5-[2-(phenylsulfonyl)ethyl]-, monohydrobromide, (R)-
1H-Indole, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-, monohydrobromide
UK 116044-04
Relpax
(R)-5-[2-(Benzenesulfonyl)ethyl]-3-[(N-methylpyrrolidin-2-yl)methyl]-1H-indole hydrobromide
Relert

Work with Eletriptan hydrobromide

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Eletriptan143322-58-1Free base

Similar compounds

5-Bromo-3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-1H-indole143322-57-053 % similar Almotriptan154323-57-639 % similar Naratriptan121679-13-838 % similar 1-[3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]ethanone188113-71-537 % similar Sumatriptan103628-46-237 % similar N-Methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulfonamide hydrochloride143388-64-136 % similar Zolmitriptan139264-17-834 % similar Almotriptan malate181183-52-834 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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