Identitāte

DB-262054

CAS 438226-83-6 · C44H48N4O4S2

01Identitāte

Lazychem IDLC-13862
CAS RN438226-83-6
PubChem CID10147140
Molecular formulaC44H48N4O4S2
Molecular weight761.01 g/mol
IUPAC name3-(((R)-1-methylpyrrolidin-2-yl)methyl)-1-(1-(3-(((R)-1-methylpyrrolidin-2-yl)methyl)-1H-indol-5-yl)-2-(phenylsulfonyl)ethyl)-5-((E)-2-(phenylsulfonyl)vinyl)-1H-indole
InChIKeyQXOYOMFGGCWSJP-AVDNXIMQSA-N

02Struktūra un stereoķīmija

2D structurePubChem CID 10147140
Two-dimensional chemical structure of DB-262054, CAS 438226-83-6
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 8 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres2
Ring count8
Secondary amines0
Tertiary amines2
SMILESCN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)C(CS(=O)(=O)C4=CC=CC=C4)N5C=C(C6=C5C=CC(=C6)/C=C/S(=O)(=O)C7=CC=CC=C7)C[C@H]8CCCN8C
InChINav norādīts

03Stereochemistry

The published structure contains 2 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Statuss Indijā

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Nosaukumi un saistības

API un pamatviela

Eletriptan

Piemaisījumi un saistītie savienojumi

Nosaukumi un saistības

  • Eletriptan Impurity 3 (Mixture of Diastereomers)
  • 5-[(E)-2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole
  • 438226-83-6
  • 3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-1-[1-[3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-1H-indol-5-yl]-2-(phenylsulfonyl)ethyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indole
  • Eletriptan Dimer Impurity 2
  • SCHEMBL14404502
  • DB-262054
  • 3-(((R)-1-methylpyrrolidin-2-yl)methyl)-1-(1-(3-(((R)-1-methylpyrrolidin-2-yl)methyl)-1H-indol-5-yl)-2-(phenylsulfonyl)ethyl)-5-((E)-2-(phenylsulfonyl)vinyl)-1H-indole

Piemaisījumi un saistītie savienojumi

06Avoti