2-{3-[5-(benzyloxy)-1H-indol-1-yl]propanamido}acetic acid

• ChemBase ID: 223885
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: n1(c2c(cc1)cc(OCc1ccccc1)cc2)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1ccc(c2)OCc1ccccc1)NCC(=O)O
• InChI: InChI=1S/C20H20N2O4/c23-19(21-13-20(24)25)9-11-22-10-8-16-12-17(6-7-18(16)22)26-14-15-4-2-1-3-5-15/h1-8,10,12H,9,11,13-14H2,(H,21,23)(H,24,25)
• InChIKey: CAWQJWDPXSAWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[5-(benzyloxy)-1H-indol-1-yl]propanamido}acetic acid
• IUPAC Traditional name: {3-[5-(benzyloxy)indol-1-yl]propanamido}acetic acid

Database IDs

• PubChem SID: 164279795
• PubChem CID: 49652567

CALCULATED PROPERTIES

• Acid pKa: 3.9151392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8810919
• LogD (pH = 7.4): -0.7335053
• Log P: 2.4721985
• Molar Refractivity: 96.7045 cm^3
• Polarizability: 38.559353 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds