methyl 3-{2-[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetamido}-5-methyl-1H-indole-2-carboxylate

• ChemBase ID: 187327
• Molecular Formular: C21H26N4O6
• Molecular Mass: 430.45434
• Monoisotopic Mass: 430.18523457
• SMILES: c1(c(c2c([nH]1)ccc(c2)C)NC(=O)CN1[C@@H](C(=O)NCC1)CC(=O)OCC)C(=O)OC
• Canonical SMILES: CCOC(=O)C[C@H]1N(CCNC1=O)CC(=O)Nc1c([nH]c2c1cc(C)cc2)C(=O)OC
• InChI: InChI=1S/C21H26N4O6/c1-4-31-17(27)10-15-20(28)22-7-8-25(15)11-16(26)24-18-13-9-12(2)5-6-14(13)23-19(18)21(29)30-3/h5-6,9,15,23H,4,7-8,10-11H2,1-3H3,(H,22,28)(H,24,26)/t15-/m1/s1
• InChIKey: CBTOHKVYYAJWHN-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{2-[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetamido}-5-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-{2-[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetamido}-5-methyl-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164243237
• PubChem CID: 16396795

CALCULATED PROPERTIES

• Acid pKa: 10.763082
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4196602
• LogD (pH = 7.4): 1.4405174
• Log P: 1.4409623
• Molar Refractivity: 113.262 cm^3
• Polarizability: 44.159336 Å^3
• Polar Surface Area: 129.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds