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

• ChemBase ID: 217668
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)OC)C(=O)N(c2c1cccc2)CC=C
• Canonical SMILES: C=CCN1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cc(cc2)OC
• InChI: InChI=1S/C22H21N3O2/c1-3-12-25-19-7-5-4-6-17(19)22(21(25)26)20-15(10-11-23-22)16-13-14(27-2)8-9-18(16)24-20/h3-9,13,23-24H,1,10-12H2,2H3
• InChIKey: LGNJYJYJUSFWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273578
• PubChem CID: 16407666

CALCULATED PROPERTIES

• Acid pKa: 16.280281
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.670305
• LogD (pH = 7.4): 2.7705185
• Log P: 2.840598
• Molar Refractivity: 105.1489 cm^3
• Polarizability: 41.492462 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds