(2S)-1-[3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 215295
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: N1([C@H](C(=O)O)CCC1)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N2O3/c19-15(18-9-3-6-14(18)16(20)21)8-7-11-10-17-13-5-2-1-4-12(11)13/h1-2,4-5,10,14,17H,3,6-9H2,(H,20,21)/t14-/m0/s1
• InChIKey: OFNUTKROMZKDKU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164271205
• PubChem CID: 11876951

CALCULATED PROPERTIES

• Acid pKa: 4.0189266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39914694
• LogD (pH = 7.4): -1.2576452
• Log P: 1.8904713
• Molar Refractivity: 78.0396 cm^3
• Polarizability: 31.247509 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds