(3S)-3-(1H-indol-3-ylmethyl)-1-(2-phenylethyl)piperazine-2,5-dione

• ChemBase ID: 192481
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)[C@@H](NC(=O)C1)Cc1c[nH]c2c1cccc2)CCc1ccccc1
• Canonical SMILES: O=C1CN(CCc2ccccc2)C(=O)[C@@H](N1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c25-20-14-24(11-10-15-6-2-1-3-7-15)21(26)19(23-20)12-16-13-22-18-9-5-4-8-17(16)18/h1-9,13,19,22H,10-12,14H2,(H,23,25)/t19-/m0/s1
• InChIKey: YAEXYOZZWFVPMH-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(1H-indol-3-ylmethyl)-1-(2-phenylethyl)piperazine-2,5-dione
• IUPAC Traditional name: (3S)-3-(1H-indol-3-ylmethyl)-1-(2-phenylethyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164248391
• PubChem CID: 6545283

CALCULATED PROPERTIES

• Acid pKa: 11.486213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3500962
• LogD (pH = 7.4): 2.350065
• Log P: 2.3500965
• Molar Refractivity: 100.0707 cm^3
• Polarizability: 39.716705 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds