2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-[2-(5-methoxy-1H-indol-1-yl)ethyl]acetamide

• ChemBase ID: 226031
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(C(C(=O)NCC1)(C)C)CC(=O)NCCn1c2c(cc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)CN1CCNC(=O)C1(C)C
• InChI: InChI=1S/C19H26N4O3/c1-19(2)18(25)21-8-11-23(19)13-17(24)20-7-10-22-9-6-14-12-15(26-3)4-5-16(14)22/h4-6,9,12H,7-8,10-11,13H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: FGYYLYHAIVJNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-[2-(5-methoxy-1H-indol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164281941
• PubChem CID: 71692016

CALCULATED PROPERTIES

• Acid pKa: 14.244433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.52917254
• LogD (pH = 7.4): 0.77192765
• Log P: 0.7760958
• Molar Refractivity: 99.3687 cm^3
• Polarizability: 39.673912 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds