Molecule ID: 56833856

IUPAC Name: 6-hydroxy-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 a hydroxy group at position 6, 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 indole alkaloid, an organic heterotricyclic compound, a member of phenols, an alpha-diketone and an aromatic ketone.

SMILES: CC1(C)C(=O)C(=O)c2c1[nH]c1cc(O)ccc21

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

InChI: InChI=1S/C13H11NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,14-15H,1-2H3

Molecular Properties:
- Polar Surface Area: 70.2 Ų
- LogP: 1.7