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

• ChemBase ID: 216753
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: C12(NC(=O)c3c(N2)cccc3)C(=O)N(c2c1cccc2)C
• Canonical SMILES: O=C1NC2(Nc3c1cccc3)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C16H13N3O2/c1-19-13-9-5-3-7-11(13)16(15(19)21)17-12-8-4-2-6-10(12)14(20)18-16/h2-9,17H,1H3,(H,18,20)
• InChIKey: CSSIRHNNISVTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272663
• PubChem CID: 16406967

CALCULATED PROPERTIES

• Acid pKa: 9.602407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3909254
• LogD (pH = 7.4): 2.388421
• Log P: 2.3909574
• Molar Refractivity: 79.2857 cm^3
• Polarizability: 29.154839 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds