Molecule ID: 40467035

IUPAC Name: 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole

Description: The molecule is an ammonium ion that is obtained by protonation of the pyrrolidine nitrogen of eletriptan. It is a conjugate acid of an eletriptan.

SMILES: CN1CCC[C@@H]1CC1=C[NH2+]c2ccc(CCS(=O)(=O)c3ccccc3)cc21

SELFIES: [C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][NH2+1][C][=C][C][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Ring2][Ring1][Ring2]

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/p+1/t19-/m1/s1

Molecular Properties:
- Polar Surface Area: 62.8 Ų
- LogP: 4.1