5-(1H-indol-3-ylmethyl)-2,2-dimethylimidazolidin-4-one; oxalic acid

• ChemBase ID: 120205
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: N1C(=O)C(NC1(C)C)Cc1c[nH]c2c1cccc2.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1NC(NC1Cc1c[nH]c2c1cccc2)(C)C
• InChI: InChI=1S/C14H17N3O.C2H2O4/c1-14(2)16-12(13(18)17-14)7-9-8-15-11-6-4-3-5-10(9)11;3-1(4)2(5)6/h3-6,8,12,15-16H,7H2,1-2H3,(H,17,18);(H,3,4)(H,5,6)
• InChIKey: TZUHEFDARUVRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-ylmethyl)-2,2-dimethylimidazolidin-4-one; oxalic acid
• IUPAC Traditional name: 5-(1H-indol-3-ylmethyl)-2,2-dimethylimidazolidin-4-one; oxalic acid
• Synonyms: 5-((1H-indol-3-yl)methyl)-2,2-dimethylimidazolidin-4-one oxalate

Database IDs

• PubChem SID: 162214558
• PubChem CID: 56763469

CALCULATED PROPERTIES

• Acid pKa: 11.891296
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.2079479
• LogD (pH = 7.4): 1.437963
• Log P: 1.4418625
• Molar Refractivity: 70.4009 cm^3
• Polarizability: 28.607433 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds