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

• ChemBase ID: 180709
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: N1(C(=O)C2(C(C1=O)(CC=CC2)C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CCc2c[nH]c3c2cccc3)C(=O)C2(C1(C)CC=CC2)C
• InChI: InChI=1S/C20H22N2O2/c1-19-10-5-6-11-20(19,2)18(24)22(17(19)23)12-9-14-13-21-16-8-4-3-7-15(14)16/h3-8,13,21H,9-12H2,1-2H3
• InChIKey: OYICSMPZJBWPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236619
• PubChem CID: 3834233

CALCULATED PROPERTIES

• Acid pKa: 16.155165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6035917
• LogD (pH = 7.4): 3.6035917
• Log P: 3.6035917
• Molar Refractivity: 94.2996 cm^3
• Polarizability: 37.2255 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