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

• ChemBase ID: 218317
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: C12(NC(=O)c3c(N2)cccc3)C(=O)N(c2c1cccc2)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccccc2C2(C1=O)NC(=O)c1c(N2)cccc1)C
• InChI: InChI=1S/C20H21N3O2/c1-13(2)11-12-23-17-10-6-4-8-15(17)20(19(23)25)21-16-9-5-3-7-14(16)18(24)22-20/h3-10,13,21H,11-12H2,1-2H3,(H,22,24)
• InChIKey: AKBVHFOHASWOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274227
• PubChem CID: 16408289

CALCULATED PROPERTIES

• Acid pKa: 9.65771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0018473
• LogD (pH = 7.4): 3.999627
• Log P: 4.0018754
• Molar Refractivity: 97.7079 cm^3
• Polarizability: 36.513157 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