ethyl 2-[(2S)-4-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate hydrochloride

• ChemBase ID: 191684
• Molecular Formular: C18H22ClN3O4
• Molecular Mass: 379.83798
• Monoisotopic Mass: 379.12988388
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CN1C(=O)[C@H](CC(=O)OCC)NCC1.Cl
• Canonical SMILES: CCOC(=O)C[C@@H]1NCCN(C1=O)CC(=O)c1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C18H21N3O4.ClH/c1-2-25-17(23)9-15-18(24)21(8-7-19-15)11-16(22)13-10-20-14-6-4-3-5-12(13)14;/h3-6,10,15,19-20H,2,7-9,11H2,1H3;1H/t15-;/m0./s1
• InChIKey: OAWXXDQIGFFTMG-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2S)-4-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate hydrochloride
• IUPAC Traditional name: ethyl 2-[(2S)-4-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate hydrochloride

Database IDs

• PubChem SID: 164247594
• PubChem CID: 52993726

CALCULATED PROPERTIES

• Acid pKa: 13.186488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12491666
• LogD (pH = 7.4): 0.49659806
• Log P: 0.5146281
• Molar Refractivity: 91.4598 cm^3
• Polarizability: 36.77921 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds