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

• ChemBase ID: 217340
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N(c2c1cccc2)CC(C)C
• Canonical SMILES: CC(CN1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H23N3O/c1-14(2)13-25-19-10-6-4-8-17(19)22(21(25)26)20-16(11-12-23-22)15-7-3-5-9-18(15)24-20/h3-10,14,23-24H,11-13H2,1-2H3
• InChIKey: WRGXJPCXSIZTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273250
• PubChem CID: 16407399

CALCULATED PROPERTIES

• Acid pKa: 16.004873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.357904
• LogD (pH = 7.4): 3.4439163
• Log P: 3.5113227
• Molar Refractivity: 103.2672 cm^3
• Polarizability: 41.087265 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds