5-bromo-N-ethyl-1-methyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

• ChemBase ID: 216551
• Molecular Formular: C22H21BrN4O2
• Molecular Mass: 453.33174
• Monoisotopic Mass: 452.08478793
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)NCC)C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: CCNC(=O)N1CCc2c(C31c1cc(Br)ccc1N(C3=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21BrN4O2/c1-3-24-21(29)27-11-10-15-14-6-4-5-7-17(14)25-19(15)22(27)16-12-13(23)8-9-18(16)26(2)20(22)28/h4-9,12,25H,3,10-11H2,1-2H3,(H,24,29)
• InChIKey: KJEBXQUXCBUTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-ethyl-1-methyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide
• IUPAC Traditional name: 5-bromo-N-ethyl-1-methyl-2-oxo-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

Database IDs

• PubChem SID: 164272461
• PubChem CID: 16406843

CALCULATED PROPERTIES

• Acid pKa: 14.293457
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8926528
• LogD (pH = 7.4): 2.8926528
• Log P: 2.8926528
• Molar Refractivity: 115.0337 cm^3
• Polarizability: 44.62736 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds