(2R)-2'-[2-(1H-indol-3-yl)ethyl]-octahydrospiro[1,3-dioxolane-2,5'-isoindole]-1',3'-dione

• ChemBase ID: 184328
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(C(=O)C2C(C1=O)CCC1(C2)OCCO1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1C2CC3(OCCO3)CCC2C(=O)N1CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N2O4/c23-18-15-5-7-20(25-9-10-26-20)11-16(15)19(24)22(18)8-6-13-12-21-17-4-2-1-3-14(13)17/h1-4,12,15-16,21H,5-11H2
• InChIKey: JZFNLGWIUKSTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2'-[2-(1H-indol-3-yl)ethyl]-octahydrospiro[1,3-dioxolane-2,5'-isoindole]-1',3'-dione
• IUPAC Traditional name: (2R)-2'-[2-(1H-indol-3-yl)ethyl]-tetrahydro-3'aH-spiro[1,3-dioxolane-2,5'-isoindole]-1',3'-dione

Database IDs

• PubChem SID: 164240238
• PubChem CID: 582670

CALCULATED PROPERTIES

• Acid pKa: 16.154772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9344074
• LogD (pH = 7.4): 1.9344074
• Log P: 1.9344074
• Molar Refractivity: 95.072 cm^3
• Polarizability: 38.107277 Å^3
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Comformers
• Classification: Rare Derivatives of Natural Compounds