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

• ChemBase ID: 217496
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)C(CC)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C31C(=O)Nc1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H23N3O2/c1-3-14(2)21(27)26-13-12-16-15-8-4-6-10-18(15)24-20(16)23(26)17-9-5-7-11-19(17)25-22(23)28/h4-11,14,24H,3,12-13H2,1-2H3,(H,25,28)
• InChIKey: ADZLPMYXNRDXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273406
• PubChem CID: 16407513

CALCULATED PROPERTIES

• Acid pKa: 12.272268
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7009861
• LogD (pH = 7.4): 3.700981
• Log P: 3.7009864
• Molar Refractivity: 109.7754 cm^3
• Polarizability: 42.646927 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds