2'-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

• ChemBase ID: 224617
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc3c(c(c1)OC)OCCO3)NCC2
• Canonical SMILES: COc1cc(cc2c1OCCO2)C1NCCC21C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H20N2O4/c1-24-15-10-12(11-16-17(15)26-9-8-25-16)18-20(6-7-21-18)13-4-2-3-5-14(13)22-19(20)23/h2-5,10-11,18,21H,6-9H2,1H3,(H,22,23)
• InChIKey: HCBHUGFDFNCLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
• IUPAC Traditional name: 2'-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one

Database IDs

• PubChem SID: 164280527
• PubChem CID: 52994333

CALCULATED PROPERTIES

• Acid pKa: 13.148737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3011013
• LogD (pH = 7.4): -0.2651764
• Log P: 1.8821467
• Molar Refractivity: 96.839 cm^3
• Polarizability: 37.222775 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds