5-bromo-1-(3-methylbutyl)-1,2,3',4'-tetrahydro-1'H-spiro[indole-3,2'-quinazoline]-2,4'-dione

• ChemBase ID: 220189
• Molecular Formular: C20H20BrN3O2
• Molecular Mass: 414.2957
• Monoisotopic Mass: 413.0738889
• SMILES: C12(c3c(N(C1=O)CCC(C)C)ccc(c3)Br)NC(=O)c1c(N2)cccc1
• Canonical SMILES: CC(CCN1c2ccc(cc2C2(C1=O)NC(=O)c1c(N2)cccc1)Br)C
• InChI: InChI=1S/C20H20BrN3O2/c1-12(2)9-10-24-17-8-7-13(21)11-15(17)20(19(24)26)22-16-6-4-3-5-14(16)18(25)23-20/h3-8,11-12,22H,9-10H2,1-2H3,(H,23,25)
• InChIKey: PUHSPUXQLUIIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(3-methylbutyl)-1,2,3',4'-tetrahydro-1'H-spiro[indole-3,2'-quinazoline]-2,4'-dione
• IUPAC Traditional name: 5-bromo-1-(3-methylbutyl)-1',3'-dihydrospiro[indole-3,2'-quinazoline]-2,4'-dione

Database IDs

• PubChem SID: 164276099
• PubChem CID: 17020173

CALCULATED PROPERTIES

• Acid pKa: 9.394165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7705774
• LogD (pH = 7.4): 4.7666125
• Log P: 4.770628
• Molar Refractivity: 105.3307 cm^3
• Polarizability: 39.28141 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds