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

• ChemBase ID: 218354
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CC)C(=O)N(c1c2cccc1)CC(C)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31c1ccccc1N(C3=O)CC(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27N3O2/c1-4-22(29)28-14-13-18-17-9-5-7-11-20(17)26-23(18)25(28)19-10-6-8-12-21(19)27(24(25)30)15-16(2)3/h5-12,16,26H,4,13-15H2,1-3H3
• InChIKey: OCTSQLNDNKSCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274264
• PubChem CID: 16408323

CALCULATED PROPERTIES

• Acid pKa: 14.886035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8218007
• LogD (pH = 7.4): 3.8218007
• Log P: 3.8218007
• Molar Refractivity: 117.46 cm^3
• Polarizability: 46.336063 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds