2-(2-{2-[5-(benzyloxy)-1H-indol-1-yl]acetamido}acetamido)acetic acid

• ChemBase ID: 223564
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: n1(c2c(cc1)cc(OCc1ccccc1)cc2)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)OCc1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H21N3O5/c25-19(23-12-21(27)28)11-22-20(26)13-24-9-8-16-10-17(6-7-18(16)24)29-14-15-4-2-1-3-5-15/h1-10H,11-14H2,(H,22,26)(H,23,25)(H,27,28)
• InChIKey: XNRTYZZLGGDDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[5-(benzyloxy)-1H-indol-1-yl]acetamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[5-(benzyloxy)indol-1-yl]acetamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164279474
• PubChem CID: 49652322

CALCULATED PROPERTIES

• Acid pKa: 3.6890798
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.67945385
• LogD (pH = 7.4): -2.1799405
• Log P: 1.1299026
• Molar Refractivity: 104.8086 cm^3
• Polarizability: 41.620598 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds