Molecule ID: 71581088

IUPAC Name: [1-hydroxy-5-methoxy-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]pyrazin-2-ylidene]oxidanium;iron

Description: The molecule is an iron(III) hydroxamate based pigment isolated from Aspergillus terreus and later found in Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of pyrazines and a member of indoles.

SMILES: COC1=C(CC2=C[NH2+]c3c(CC=C(C)C)cccc32)[NH+](O)C(=O)C(C)=[NH+]1.COc1nc(C)c(=O)n(O)c1Cc1c[nH]c2c(CC=C(C)C)cccc12.COc1nc(C)c(=O)n(O)c1Cc1c[nH]c2c(CC=C(C)C)cccc12.[Fe]

SELFIES: [C][O][C][=C][Branch2][Ring1][Branch2][C][C][=C][NH2+1][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][C][=C][Ring1][O][Ring1][=C][NH1+1][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=NH1+1][Ring2][Ring1][Branch2].[C][O][C][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][=Ring1][=Branch2][C][C][=C][NH1][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][C][=C][Ring1][=C][Ring1][O].[C][O][C][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][=Ring1][=Branch2][C][C][=C][NH1][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][C][=C][Ring1][=C][Ring1][O].[Fe]

InChI: InChI=1S/3C20H23N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-8,11,21,25H,9-10H2,1-4H3;/p+3

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: nan