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

• ChemBase ID: 216660
• Molecular Formular: C21H18BrN3O2
• Molecular Mass: 424.29052
• Monoisotopic Mass: 423.05823883
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CC)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: CCC(=O)N1CCc2c(C31C(=O)Nc1c3cc(Br)cc1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H18BrN3O2/c1-2-18(26)25-10-9-14-13-5-3-4-6-16(13)23-19(14)21(25)15-11-12(22)7-8-17(15)24-20(21)27/h3-8,11,23H,2,9-10H2,1H3,(H,24,27)
• InChIKey: RBRUJJOEAQZESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272570
• PubChem CID: 16406916

CALCULATED PROPERTIES

• Acid pKa: 12.232401
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.482184
• LogD (pH = 7.4): 3.482178
• Log P: 3.4821842
• Molar Refractivity: 108.2227 cm^3
• Polarizability: 41.64288 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds