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

• ChemBase ID: 183223
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)CC=CC2)C(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(N1C(=O)[C@@H]2[C@H](C1=O)CC=CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N2O2/c1-12(10-13-11-20-17-9-5-4-6-14(13)17)21-18(22)15-7-2-3-8-16(15)19(21)23/h2-6,9,11-12,15-16,20H,7-8,10H2,1H3/t12?,15-,16+
• InChIKey: LJIZIHBURVFNLK-SFESLNEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239133
• PubChem CID: 16395645

CALCULATED PROPERTIES

• Acid pKa: 16.151827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9081383
• LogD (pH = 7.4): 2.9081383
• Log P: 2.9081383
• Molar Refractivity: 89.7164 cm^3
• Polarizability: 35.38039 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