Molecule ID: 135398075

IUPAC Name: methyl 2-[3-[2-(5-ethyl-1,2-dihydropyridin-1-ium-1-yl)ethyl]-1H-indol-2-yl]prop-2-enoate

Description: The molecule is a tertiary ammonium ion result from the protonation of the tertiary amino group of dehydrosecodine (the enamine form). An intermediate in the biosynthesis of aspidospermaand iboga alkaloids. It is a methyl ester, a monoterpenoid indole alkaloid, an alkaloid ester and a tertiary ammonium ion. It is a conjugate acid of a dehydrosecodine.

SMILES: C=C(C(=O)OC)C1=C(CCN2C=C(CC)C=CC2)c2ccccc2[NH2+]1

SELFIES: [C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][#C][C][C][N][C][=C][Branch1][Ring1][C][C][C][=C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][Ring2][Ring1][Ring1]

InChI: InChI=1S/C21H24N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-10,14,22H,2,4,11-13H2,1,3H3/p+1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 4.2