1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 30005
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H16N2O3/c18-14-7-11(15(19)20)9-17(14)6-5-10-8-16-13-4-2-1-3-12(10)13/h1-4,8,11,16H,5-7,9H2,(H,19,20)
• InChIKey: QCPHUNJWOAQNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(1H-Indol-3-yl)-ethyl]-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00424339
• PubChem SID: 160993312
• PubChem CID: 653079

CALCULATED PROPERTIES

• Acid pKa: 4.3645196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.029797787
• LogD (pH = 7.4): -1.7804826
• Log P: 1.1346151
• Molar Refractivity: 73.6946 cm^3
• Polarizability: 29.40659 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false