Molecule ID: 56945466

IUPAC Name: 3,3-dimethyl-4H-cyclopenta[b]indole-1,2-dione

Description: The molecule is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an alpha-diketone, an indole alkaloid, an organic heterotricyclic compound and an aromatic ketone.

SMILES: CC1(C)C(=O)C(=O)c2c1[nH]c1ccccc21

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

InChI: InChI=1S/C13H11NO2/c1-13(2)11-9(10(15)12(13)16)7-5-3-4-6-8(7)14-11/h3-6,14H,1-2H3

Molecular Properties:
- Polar Surface Area: 49.9 Ų
- LogP: 2.0