Molecule ID: 100933086

IUPAC Name: methyl 2-[3-[2-(5-ethyl-3,4-dihydro-2H-pyridin-1-yl)ethyl]-1H-indol-2-yl]prop-2-enoate

Description: The molecule is a methyl ester that is 1H-indole substituted by a 3-methoxy-3-oxoprop-1-en-2-yl group at position 2 and a 2-(5-ethyl-3,4-dihydropyridin-1(2H)-yl)ethyl groups at position 3. It is a transient intermediate in the synthesis of indole alkaloids such as vindoline and vincadifformine. It is an enamine, a methyl ester, a monoterpenoid indole alkaloid, an enoate ester, a tetrahydropyridine, a tertiary amino compound, a secondary amino compound and an olefinic compound. It is a conjugate base of a secodine(1+).

SMILES: C=C(C(=O)OC)c1[nH]c2ccccc2c1CCN1C=C(CC)CCC1

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/C21H26N2O2/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/h5-6,9-10,14,22H,2,4,7-8,11-13H2,1,3H3

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