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

• ChemBase ID: 37640
• Molecular Formular: C15H15ClN2O3
• Molecular Mass: 306.7442
• Monoisotopic Mass: 306.07712003
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C15H15ClN2O3/c16-11-1-2-13-12(6-11)9(7-17-13)3-4-18-8-10(15(20)21)5-14(18)19/h1-2,6-7,10,17H,3-5,8H2,(H,20,21)
• InChIKey: MPJNCCCVRNGQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09271355
• PubChem SID: 161000947
• PubChem CID: 16489210

CALCULATED PROPERTIES

• Acid pKa: 4.2380066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4558752
• LogD (pH = 7.4): -1.2685804
• Log P: 1.7386597
• Molar Refractivity: 78.4994 cm^3
• Polarizability: 31.293934 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