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

• ChemBase ID: 217829
• Molecular Formular: C15H10BrN3O2
• Molecular Mass: 344.1628
• Monoisotopic Mass: 342.99563858
• SMILES: C12(NC(=O)c3c(N1)cccc3)c1c(NC2=O)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)C1(NC(=O)c3c(N1)cccc3)C(=O)N2
• InChI: InChI=1S/C15H10BrN3O2/c16-8-5-6-12-10(7-8)15(14(21)17-12)18-11-4-2-1-3-9(11)13(20)19-15/h1-7,18H,(H,17,21)(H,19,20)
• InChIKey: PWHUWLSODSAVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273739
• PubChem CID: 4092542

CALCULATED PROPERTIES

• Acid pKa: 9.142408
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2955546
• LogD (pH = 7.4): 3.2886086
• Log P: 3.295644
• Molar Refractivity: 83.7926 cm^3
• Polarizability: 30.170546 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds