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

• ChemBase ID: 216401
• Molecular Formular: C20H18BrN3O2
• Molecular Mass: 412.27982
• Monoisotopic Mass: 411.05823883
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)OC)C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC3(c1[nH]2)c1cc(Br)ccc1N(C3=O)C
• InChI: InChI=1S/C20H18BrN3O2/c1-24-17-6-3-11(21)9-15(17)20(19(24)25)18-13(7-8-22-20)14-10-12(26-2)4-5-16(14)23-18/h3-6,9-10,22-23H,7-8H2,1-2H3
• InChIKey: GRZGOGSYCCMWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272311
• PubChem CID: 16406753

CALCULATED PROPERTIES

• Acid pKa: 16.280275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.821863
• LogD (pH = 7.4): 2.8244538
• Log P: 2.8781009
• Molar Refractivity: 103.609 cm^3
• Polarizability: 40.70825 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds