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

• ChemBase ID: 182012
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)CC=CC2)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CCCc2c[nH]c3c2cccc3)C(=O)[C@@H]2[C@H]1CC=CC2
• InChI: InChI=1S/C19H20N2O2/c22-18-15-8-1-2-9-16(15)19(23)21(18)11-5-6-13-12-20-17-10-4-3-7-14(13)17/h1-4,7,10,12,15-16,20H,5-6,8-9,11H2/t15-,16+
• InChIKey: GPWZNAGGPATAOO-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237922
• PubChem CID: 927887

CALCULATED PROPERTIES

• Acid pKa: 16.17053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9361317
• LogD (pH = 7.4): 2.9361317
• Log P: 2.9361317
• Molar Refractivity: 89.8986 cm^3
• Polarizability: 35.380543 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds