Molecule ID: 119198

IUPAC Name: (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol

Description: The molecule is a pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by methyl groups at positions 1, 3a and 8 and a hydroxy group at position 5. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. It has a role as an opioid analgesic and a human xenobiotic metabolite. It is a member of phenols and a pyrroloindole.

SMILES: CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12

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

InChI: InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1

Molecular Properties:
- Polar Surface Area: 26.7 Ų
- LogP: 0.8