Molecule ID: 46913218

IUPAC Name: 2-ethylhexyl 2-[4-[(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethoxy]phenyl]acetate

Description: The molecule is an indole alkaloid isolated from Isatis costata and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an enol ether, an indole alkaloid, a member of indolones and a carboxylic ester. It derives from a 2-ethylhexan-1-ol.

SMILES: CCCCC(CC)COC(=O)Cc1ccc(O/C(=C2/C(O)=Nc3ccccc32)c2ccccc2)cc1

SELFIES: [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=N][O][/C][=Branch1][P][=C][/C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2]

InChI: InChI=1S/C31H33NO4/c1-3-5-11-22(4-2)21-35-28(33)20-23-16-18-25(19-17-23)36-30(24-12-7-6-8-13-24)29-26-14-9-10-15-27(26)32-31(29)34/h6-10,12-19,22H,3-5,11,20-21H2,1-2H3,(H,32,34)/b30-29+

Molecular Properties:
- Polar Surface Area: 64.599 Ų
- LogP: 7.1