Molecule ID: 71768213

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

Description: The molecule is a member of the class of indoles that is methyl 2-(1H-indol-2-yl)prop-2-enoate in which the indole moiety has been substituted at position 3 by a 2-(5-ethylpyridin-1(2H)-yl)ethyl group. An intermediate in the biosynthesis of aspidosperma and iboga alkaloids. It is a terpenoid indole alkaloid, a methyl ester, a dihydropyridine, a member of indoles, an alkaloid ester and an enamine. It is a conjugate base of a dehydrosecodine(1+).

SMILES: C=C(C(=O)OC)c1[nH]c2ccccc2c1CCN1C=C(CC)C=CC1

SELFIES: [C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][=C][Branch1][Ring1][C][C][C][=C][C][Ring1][Branch2]

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

Molecular Properties:
- Polar Surface Area: 45.3 Ų
- LogP: 4.2