2-[(3S)-3-[(1H-indol-3-yl)methyl]-5-oxopiperazin-1-yl]acetic acid

• ChemBase ID: 802682
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: C(C(=O)O)N1C[C@@H](NC(=O)C1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C[C@@H](N1)Cc1c[nH]c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C15H17N3O3/c19-14-8-18(9-15(20)21)7-11(17-14)5-10-6-16-13-4-2-1-3-12(10)13/h1-4,6,11,16H,5,7-9H2,(H,17,19)(H,20,21)/t11-/m0/s1
• InChIKey: PEDOFXCTWRDREF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-[(1H-indol-3-yl)methyl]-5-oxopiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-3-(1H-indol-3-ylmethyl)-5-oxopiperazin-1-yl]acetic acid
• Synonyms: [(S)-3-(1H-INDOL-3-YLMETHYL)-5-OXO-PIPERAZIN-1-YL]-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2203877
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1130372
• LogD (pH = 7.4): -2.4471219
• Log P: -0.98117805
• Molar Refractivity: 77.0315 cm^3
• Polarizability: 30.934431 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%