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

• ChemBase ID: 37641
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1c2c([nH]c1)ccc(c2)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C16H18N2O3/c1-10-2-3-14-13(6-10)11(8-17-14)4-5-18-9-12(16(20)21)7-15(18)19/h2-3,6,8,12,17H,4-5,7,9H2,1H3,(H,20,21)
• InChIKey: JNXUSNBLYPRWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09271356
• PubChem SID: 161000948
• PubChem CID: 16489211

CALCULATED PROPERTIES

• Acid pKa: 4.3762884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49453276
• LogD (pH = 7.4): -1.2581316
• Log P: 1.6480365
• Molar Refractivity: 78.7358 cm^3
• Polarizability: 31.16917 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