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

• ChemBase ID: 216147
• Molecular Formular: C22H20BrN3O2
• Molecular Mass: 438.3171
• Monoisotopic Mass: 437.0738889
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CC)C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31c1cc(Br)ccc1N(C3=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20BrN3O2/c1-3-19(27)26-11-10-15-14-6-4-5-7-17(14)24-20(15)22(26)16-12-13(23)8-9-18(16)25(2)21(22)28/h4-9,12,24H,3,10-11H2,1-2H3
• InChIKey: BLSQCXQEGWDTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272057
• PubChem CID: 16406595

CALCULATED PROPERTIES

• Acid pKa: 14.886024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.34625
• LogD (pH = 7.4): 3.3462503
• Log P: 3.3462503
• Molar Refractivity: 111.3386 cm^3
• Polarizability: 43.475937 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds