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

• ChemBase ID: 217563
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)C)C(=O)N(c2c1cccc2)CC(C)C
• Canonical SMILES: CC(CN1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cc(cc2)C)C
• InChI: InChI=1S/C23H25N3O/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(3)8-9-19(17)25-21/h4-9,12,14,24-25H,10-11,13H2,1-3H3
• InChIKey: JHUPDIVXBFEUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273473
• PubChem CID: 16407564

CALCULATED PROPERTIES

• Acid pKa: 16.235306
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.858663
• LogD (pH = 7.4): 3.9553401
• Log P: 4.024744
• Molar Refractivity: 108.3084 cm^3
• Polarizability: 42.852108 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