5-bromo-2'-butanoyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 216852
• Molecular Formular: C22H20BrN3O2
• Molecular Mass: 438.3171
• Monoisotopic Mass: 437.0738889
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CCC)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: CCCC(=O)N1CCc2c(C31C(=O)Nc1c3cc(Br)cc1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20BrN3O2/c1-2-5-19(27)26-11-10-15-14-6-3-4-7-17(14)24-20(15)22(26)16-12-13(23)8-9-18(16)25-21(22)28/h3-4,6-9,12,24H,2,5,10-11H2,1H3,(H,25,28)
• InChIKey: UAEUBFKKYOEIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2'-butanoyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 5-bromo-2'-butanoyl-4',9'-dihydro-1H,3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164272762
• PubChem CID: 16407036

CALCULATED PROPERTIES

• Acid pKa: 12.232401
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9267526
• LogD (pH = 7.4): 3.9267468
• Log P: 3.9267528
• Molar Refractivity: 112.8237 cm^3
• Polarizability: 43.476685 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