6',7'-dimethoxy-1,2,3',4'-tetrahydro-2'H-spiro[indole-3,1'-isoquinoline]-2-one

• ChemBase ID: 116694
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: C12(C(=O)Nc3c1cccc3)c1cc(c(cc1CCN2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C18H18N2O3/c1-22-15-9-11-7-8-19-18(13(11)10-16(15)23-2)12-5-3-4-6-14(12)20-17(18)21/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,21)
• InChIKey: DPPDBBGIRZGZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6',7'-dimethoxy-1,2,3',4'-tetrahydro-2'H-spiro[indole-3,1'-isoquinoline]-2-one
• IUPAC Traditional name: 6',7'-dimethoxy-3',4'-dihydro-1H,2'H-spiro[indole-3,1'-isoquinoline]-2-one
• Synonyms: 6',7'-dimethoxy-3',4'-dihydro-2'H-spiro[indole-3,1'-isoquinolin]-2(1H)-one

Database IDs

• MDL Number: MFCD00089605
• PubChem SID: 162101800
• PubChem CID: 2999560

CALCULATED PROPERTIES

• Acid pKa: 12.345108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8239342
• LogD (pH = 7.4): 1.9857984
• Log P: 2.0688477
• Molar Refractivity: 88.3695 cm^3
• Polarizability: 33.498302 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.11474

Product Information

• Purity: 95+%