5-bromo-6'-methoxy-1-propyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 216854
• Molecular Formular: C22H22BrN3O2
• Molecular Mass: 440.33298
• Monoisotopic Mass: 439.08953896
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)OC)C(=O)N(c2c1cc(cc2)Br)CCC
• Canonical SMILES: CCCN1c2ccc(cc2C2(C1=O)NCCc1c2[nH]c2c1cc(cc2)OC)Br
• InChI: InChI=1S/C22H22BrN3O2/c1-3-10-26-19-7-4-13(23)11-17(19)22(21(26)27)20-15(8-9-24-22)16-12-14(28-2)5-6-18(16)25-20/h4-7,11-12,24-25H,3,8-10H2,1-2H3
• InChIKey: ZYWWGESKJBBAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6'-methoxy-1-propyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 5-bromo-6'-methoxy-1-propyl-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164272764
• PubChem CID: 16407038

CALCULATED PROPERTIES

• Acid pKa: 16.280272
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7032866
• LogD (pH = 7.4): 3.7040517
• Log P: 3.7574313
• Molar Refractivity: 112.8816 cm^3
• Polarizability: 44.378128 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