Molecule ID: 20840254

IUPAC Name: methyl (1S,14R,15E,18S)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Description: The molecule is an indole alkaloid that is vobasan in which the bridgehead methyl group is substituted by a methoxycarbonyl group and an additional oxo substituent is present in the 3-position. It has a role as an antiviral agent. It is an indole alkaloid, a methyl ester, an organic heterotetracyclic compound, an aromatic ketone and a cyclic ketone. It derives from a hydride of a vobasan.

SMILES: C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@@H]2C(=O)OC

SELFIES: [C][/C][=C][/C][N][Branch1][C][C][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring1][Ring1][C@@H1][Ring1][S][C][=Branch1][C][=O][O][C]

InChI: InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 62.4 Ų
- LogP: 2.4