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

• ChemBase ID: 217255
• Molecular Formular: C23H22BrN3O2
• Molecular Mass: 452.34368
• Monoisotopic Mass: 451.08953896
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)C)C(=O)N(c2c1cc(cc2)Br)CCC
• Canonical SMILES: CCCN1c2ccc(cc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C)Br
• InChI: InChI=1S/C23H22BrN3O2/c1-3-11-26-20-9-8-15(24)13-18(20)23(22(26)29)21-17(10-12-27(23)14(2)28)16-6-4-5-7-19(16)25-21/h4-9,13,25H,3,10-12H2,1-2H3
• InChIKey: IKHQMVAUFRDENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273165
• PubChem CID: 16407343

CALCULATED PROPERTIES

• Acid pKa: 14.8860235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5250447
• LogD (pH = 7.4): 3.5250447
• Log P: 3.5250447
• Molar Refractivity: 115.9843 cm^3
• Polarizability: 45.3105 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds