(3aR,7aS)-2-[2-(1H-indol-3-yl)ethyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 182404
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)CC=CC2)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CCc2c[nH]c3c2cccc3)C(=O)[C@@H]2[C@H]1CC=CC2
• InChI: InChI=1S/C18H18N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h1-5,8,11,14-15,19H,6-7,9-10H2/t14-,15+
• InChIKey: RTKSGGWSYVYQOL-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[2-(1H-indol-3-yl)ethyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: (3aR,7aS)-2-[2-(1H-indol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Database IDs

• PubChem SID: 164238314
• PubChem CID: 928006

CALCULATED PROPERTIES

• Acid pKa: 16.155165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.491563
• LogD (pH = 7.4): 2.491563
• Log P: 2.491563
• Molar Refractivity: 85.2976 cm^3
• Polarizability: 33.535534 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds