3-{3-[6-(benzyloxy)-1H-indol-1-yl]propanamido}propanoic acid

• ChemBase ID: 223732
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: n1(c2c(cc1)ccc(c2)OCc1ccccc1)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cc(OCc1ccccc1)cc2)NCCC(=O)O
• InChI: InChI=1S/C21H22N2O4/c24-20(22-11-8-21(25)26)10-13-23-12-9-17-6-7-18(14-19(17)23)27-15-16-4-2-1-3-5-16/h1-7,9,12,14H,8,10-11,13,15H2,(H,22,24)(H,25,26)
• InChIKey: XOIKFTXXODOMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[6-(benzyloxy)-1H-indol-1-yl]propanamido}propanoic acid
• IUPAC Traditional name: 3-{3-[6-(benzyloxy)indol-1-yl]propanamido}propanoic acid

Database IDs

• PubChem SID: 164279642
• PubChem CID: 49652449

CALCULATED PROPERTIES

• Acid pKa: 4.407459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5845059
• LogD (pH = 7.4): -0.17303017
• Log P: 2.7092113
• Molar Refractivity: 101.4039 cm^3
• Polarizability: 40.401196 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds