5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one

• ChemBase ID: 184052
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(c([nH]c2c1cccc2)C)CC1C(=O)OC(C1)C
• Canonical SMILES: CC1OC(=O)C(C1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C15H17NO2/c1-9-7-11(15(17)18-9)8-13-10(2)16-14-6-4-3-5-12(13)14/h3-6,9,11,16H,7-8H2,1-2H3
• InChIKey: LBCSSFHBUUXFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one
• IUPAC Traditional name: 5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one

Database IDs

• PubChem SID: 164239962
• PubChem CID: 3734390

CALCULATED PROPERTIES

• Acid pKa: 16.359873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9858086
• LogD (pH = 7.4): 2.9858086
• Log P: 2.9858086
• Molar Refractivity: 70.2336 cm^3
• Polarizability: 28.392807 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomer
• Classification: Rare Derivatives of Natural Compounds