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

• ChemBase ID: 187317
• Molecular Formular: C20H24N4O6
• Molecular Mass: 416.42776
• Monoisotopic Mass: 416.16958451
• SMILES: c1(c(c2c([nH]1)cccc2)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]c2c1cccc2)C(=O)OC
• InChI: InChI=1S/C20H24N4O6/c1-3-30-16(26)10-14-19(27)21-8-9-24(14)11-15(25)23-17-12-6-4-5-7-13(12)22-18(17)20(28)29-2/h4-7,14,22H,3,8-11H2,1-2H3,(H,21,27)(H,23,25)/t14-/m1/s1
• InChIKey: CJWDFSCIBDHVRT-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243227
• PubChem CID: 7077888

CALCULATED PROPERTIES

• Acid pKa: 10.570401
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.906961
• LogD (pH = 7.4): 0.9270123
• Log P: 0.9275409
• Molar Refractivity: 108.2208 cm^3
• Polarizability: 42.40168 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