Molecule ID: 24900162

IUPAC Name: (3S,8aS)-3-[[6-methoxy-2-(3-methylbut-2-enoyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Description: The molecule is an indole alkaloid that is tryprostatin A substituted by an oxo substituent at position 18. Isolated from Aspergillus sydowii, it exhibits cytotoxicity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an indole alkaloid, a member of indoles, a pyrrolopyrazine, a dipeptide, an aromatic ether, an enone and an aromatic ketone. It derives from a brevianamide F.

SMILES: COc1ccc2c(C[C@@H]3N=C(O)[C@@H]4CCCN4C3=O)c(C(=O)C=C(C)C)[nH]c2c1

SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C@@H1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][NH1][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O]

InChI: InChI=1S/C22H25N3O4/c1-12(2)9-19(26)20-15(14-7-6-13(29-3)10-16(14)23-20)11-17-22(28)25-8-4-5-18(25)21(27)24-17/h6-7,9-10,17-18,23H,4-5,8,11H2,1-3H3,(H,24,27)/t17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 91.5 Ų
- LogP: 2.9