Molecule ID: 11953827

IUPAC Name: (2S)-N-[3-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-yl)pyrazin-2-yl]-2-methylbutanamide

Description: The molecule is a member of pyrazines, a member of guanidines and a Cypridina luciferin. It has a role as a member of oxidized luciferins. It is a conjugate base of an oxidized Cypridina luciferin(1+).

SMILES: CC[C@H](C)C(O)=Nc1ncc(-c2c[nH]c3ccccc23)nc1CCCNC(=N)N

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

InChI: InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: 1.6