(3aS,9bR)-3-propyl-1H,2H,3H,3aH,4H,5H,9bH-benzo[e]indol-8-ol

• ChemBase ID: 125545
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: CCCN1CC[C@H]2[C@@H]1CCc1c2cc(cc1)O
• Canonical SMILES: CCCN1CC[C@H]2[C@@H]1CCc1c2cc(cc1)O
• InChI: InChI=1S/C15H21NO/c1-2-8-16-9-7-13-14-10-12(17)5-3-11(14)4-6-15(13)16/h3,5,10,13,15,17H,2,4,6-9H2,1H3/t13-,15+/m1/s1
• InChIKey: LJDRQPOQHHOXHM-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,9bR)-3-propyl-1H,2H,3H,3aH,4H,5H,9bH-benzo[e]indol-8-ol
• IUPAC Traditional name: 8-OH-pbzi
• Synonyms: 8-OH-PBZI

Database IDs

• PubChem SID: 162219895
• PubChem CID: 10353845
• Chemspider ID: 8529297
• Wikipedia Title: 8-OH-PBZI

CALCULATED PROPERTIES

• Acid pKa: 7.7271323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04734601
• LogD (pH = 7.4): 1.3254064
• Log P: 1.8096069
• Molar Refractivity: 70.93 cm^3
• Polarizability: 27.433575 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true