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

• ChemBase ID: 216409
• Molecular Formular: C21H18BrN3O2
• Molecular Mass: 424.29052
• Monoisotopic Mass: 423.05823883
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)C)C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)C1(N(CCc3c1[nH]c1c3cccc1)C(=O)C)C(=O)N2C
• InChI: InChI=1S/C21H18BrN3O2/c1-12(26)25-10-9-15-14-5-3-4-6-17(14)23-19(15)21(25)16-11-13(22)7-8-18(16)24(2)20(21)27/h3-8,11,23H,9-10H2,1-2H3
• InChIKey: NUXYOHGGGUAGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272319
• PubChem CID: 16406756

CALCULATED PROPERTIES

• Acid pKa: 14.886028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6457143
• LogD (pH = 7.4): 2.6457143
• Log P: 2.6457143
• Molar Refractivity: 106.7117 cm^3
• Polarizability: 41.64213 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds