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

• ChemBase ID: 216946
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)OC)C(=O)N(c2c1cccc2)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC3(c1[nH]2)c1ccccc1N(C3=O)CC(C)C
• InChI: InChI=1S/C23H25N3O2/c1-14(2)13-26-20-7-5-4-6-18(20)23(22(26)27)21-16(10-11-24-23)17-12-15(28-3)8-9-19(17)25-21/h4-9,12,14,24-25H,10-11,13H2,1-3H3
• InChIKey: LKULLQWAHRHBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272856
• PubChem CID: 16407105

CALCULATED PROPERTIES

• Acid pKa: 16.280285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1809242
• LogD (pH = 7.4): 3.2831788
• Log P: 3.3536513
• Molar Refractivity: 109.7304 cm^3
• Polarizability: 43.574528 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