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

• ChemBase ID: 59286
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: [nH]1c2ccccc2c(c1)CC1C(=O)NC(N1)(C)C
• Canonical SMILES: O=C1NC(NC1Cc1c[nH]c2c1cccc2)(C)C
• InChI: InChI=1S/C14H17N3O/c1-14(2)16-12(13(18)17-14)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15-16H,7H2,1-2H3,(H,17,18)
• InChIKey: FSKBCFZVGSJXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-ylmethyl)-2,2-dimethylimidazolidin-4-one
• IUPAC Traditional name: 5-(1H-indol-3-ylmethyl)-2,2-dimethylimidazolidin-4-one
• Synonyms: 5-(1H-Indol-3-ylmethyl)-2,2-dimethylimidazolidin-4-one

Database IDs

• MDL Number: MFCD18064611
• PubChem SID: 162064049
• PubChem CID: 18720161

CALCULATED PROPERTIES

• Acid pKa: 11.891303
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7896553
• LogD (pH = 7.4): 1.423136
• Log P: 1.4418625
• Molar Refractivity: 70.4009 cm^3
• Polarizability: 28.607433 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false