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

• ChemBase ID: 216233
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)OC)C(=O)N(c2c1cccc2)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC3(c1[nH]2)c1ccccc1N(C3=O)C
• InChI: InChI=1S/C20H19N3O2/c1-23-17-6-4-3-5-15(17)20(19(23)24)18-13(9-10-21-20)14-11-12(25-2)7-8-16(14)22-18/h3-8,11,21-22H,9-10H2,1-2H3
• InChIKey: FOTLXRGULOUVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272143
• PubChem CID: 16406651

CALCULATED PROPERTIES

• Acid pKa: 16.280289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9343232
• LogD (pH = 7.4): 2.038503
• Log P: 2.1093483
• Molar Refractivity: 95.9862 cm^3
• Polarizability: 38.038715 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