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

• ChemBase ID: 216652
• Molecular Formular: C22H20BrN3O2
• Molecular Mass: 438.3171
• Monoisotopic Mass: 437.0738889
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)C(C)C)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: Brc1ccc2c(c1)C1(C(=O)N2)N(CCc2c1[nH]c1c2cccc1)C(=O)C(C)C
• InChI: InChI=1S/C22H20BrN3O2/c1-12(2)20(27)26-10-9-15-14-5-3-4-6-17(14)24-19(15)22(26)16-11-13(23)7-8-18(16)25-21(22)28/h3-8,11-12,24H,9-10H2,1-2H3,(H,25,28)
• InChIKey: NZGODMLBLAMADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272562
• PubChem CID: 16406909

CALCULATED PROPERTIES

• Acid pKa: 12.232396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0251703
• LogD (pH = 7.4): 4.025164
• Log P: 4.0251703
• Molar Refractivity: 112.7972 cm^3
• Polarizability: 43.476685 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