Molecule ID: 16069591

IUPAC Name: (6aS,8R,9S,10R,10aS)-8-chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole

Description: The molecule is an organic heterotetracyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by chlorine, vinyl, and isocyano groups respectively (the 6aS,8R,9S,10R,10aS stereoisomer). It is an indole alkaloid produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound, an olefinic compound, an organochlorine compound and a fischerindole alkaloid.

SMILES: [C-]#[N+][C@@H]1[C@@H]2c3c([nH]c4ccccc34)C(C)(C)[C@H]2C[C@@H](Cl)[C@@]1(C)C=C

SELFIES: [C-1][#N+1][C@@H1][C@@H1][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=C][C][C@@H1][Branch1][C][Cl][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C][=C]

InChI: InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3/t13-,15+,17-,19+,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 5.3