3-(1H-indol-3-yl)-2-[(2-phenylethyl)amino]propanoic acid

• ChemBase ID: 220070
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NCCc1ccccc1
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NCCc1ccccc1
• InChI: InChI=1S/C19H20N2O2/c22-19(23)18(20-11-10-14-6-2-1-3-7-14)12-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,20-21H,10-12H2,(H,22,23)
• InChIKey: NJYNFHUFVYGEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-[(2-phenylethyl)amino]propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-[(2-phenylethyl)amino]propanoic acid

Database IDs

• PubChem SID: 164275980
• PubChem CID: 17158761

CALCULATED PROPERTIES

• Acid pKa: 2.207011
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.15049
• LogD (pH = 7.4): 1.1505313
• Log P: 1.1506132
• Molar Refractivity: 90.345 cm^3
• Polarizability: 36.32932 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds