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

• ChemBase ID: 219356
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: C12(NC(=O)c3c(N2)cccc3)C(=O)N(c2c1cccc2)CCCC
• Canonical SMILES: CCCCN1c2ccccc2C2(C1=O)NC(=O)c1c(N2)cccc1
• InChI: InChI=1S/C19H19N3O2/c1-2-3-12-22-16-11-7-5-9-14(16)19(18(22)24)20-15-10-6-4-8-13(15)17(23)21-19/h4-11,20H,2-3,12H2,1H3,(H,21,23)
• InChIKey: KGWAKTOXBNDXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275266
• PubChem CID: 16409263

CALCULATED PROPERTIES

• Acid pKa: 9.647629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7148275
• LogD (pH = 7.4): 3.7125583
• Log P: 3.7148564
• Molar Refractivity: 93.1593 cm^3
• Polarizability: 34.672493 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