6'-methoxy-1-(3-methylbutyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 217020
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)OC)C(=O)N(c2c1cccc2)CCC(C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC3(c1[nH]2)c1ccccc1N(C3=O)CCC(C)C
• InChI: InChI=1S/C24H27N3O2/c1-15(2)11-13-27-21-7-5-4-6-19(21)24(23(27)28)22-17(10-12-25-24)18-14-16(29-3)8-9-20(18)26-22/h4-9,14-15,25-26H,10-13H2,1-3H3
• InChIKey: LKZLOLOHXHJTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-methoxy-1-(3-methylbutyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 6'-methoxy-1-(3-methylbutyl)-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164272930
• PubChem CID: 16407161

CALCULATED PROPERTIES

• Acid pKa: 16.280285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5474133
• LogD (pH = 7.4): 3.6497734
• Log P: 3.7202663
• Molar Refractivity: 114.4084 cm^3
• Polarizability: 45.420128 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds