1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;hydrate;hydrobromide

2.1.2 InChI

InChI=1S/C22H26N2O2S.BrH.H2O/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;1H2/t19-;;/m1../s1

2.1.3 InChI Key

BORDVONYOHPTGR-JQDLGSOUSA-N

2.1.4 Canonical SMILES

CN1CCCC1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4.O.Br

2.1.5 Isomeric SMILES

CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4.O.Br

2.2 Other Identifiers

2.2.1 UNII

4139X692FA

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 273211-28-2

2. 4139x692fa

3. 1h-indole, 3-(((2r)-1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-, Hydrobromide, Hydrate (1:1:1)

4. 1h-indole, 3-(((2r)-1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-, Monohydrobromide, Monohydrate

5. 5-[2-(benzenesulfonyl)ethyl]-3-[[(2r)-1-methylpyrrolidin-2-yl]methyl]-1h-indole;hydrate;hydrobromide

6. Unii-4139x692fa

7. Schembl2146547

8. D11617

9. Q27258380

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₉BrN₂O₃S
Molecular Weight	481.4 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	480.10823 g/mol
Monoisotopic Mass	480.10823 g/mol
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	582
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Eletriptan Hydrobromide Monohydrate

Eletriptan Hydrobromide Monohydrate

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