Molecule ID: 50906291

IUPAC Name: methyl (E)-3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]prop-2-enoate

Description: The molecule is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. S It has a role as a plant metabolite. It is a beta-carboline alkaloid, an organic heterotricyclic compound, a monocarboxylic acid amide, an aromatic ketone and a methyl ester.

SMILES: COC(=O)/C=C/NC(=O)c1cc2c([nH]c3ccccc32)c(C(C)=O)n1

SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][=Branch1][C][Branch1][C][C][=O][=N][Ring1][S]

InChI: InChI=1S/C18H15N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-9,20H,1-2H3,(H,19,24)/b8-7+

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 2.5