2'-acetyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 215924
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)N1CCc2c(C31C(=O)Nc1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H17N3O2/c1-12(24)23-11-10-14-13-6-2-4-8-16(13)21-18(14)20(23)15-7-3-5-9-17(15)22-19(20)25/h2-9,21H,10-11H2,1H3,(H,22,25)
• InChIKey: JBFYBXHWCGNNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271834
• PubChem CID: 16406433

CALCULATED PROPERTIES

• Acid pKa: 12.272278
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0128956
• LogD (pH = 7.4): 2.01289
• Log P: 2.0128956
• Molar Refractivity: 95.973 cm^3
• Polarizability: 37.113144 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds