2-{[3-(2-aminoethyl)-1H-indol-5-yl]oxy}acetic acid hydrochloride

• ChemBase ID: 55378
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: c1(ccc2[nH]cc(c2c1)CCN)OCC(=O)O.Cl
• Canonical SMILES: NCCc1c[nH]c2c1cc(OCC(=O)O)cc2.Cl
• InChI: InChI=1S/C12H14N2O3.ClH/c13-4-3-8-6-14-11-2-1-9(5-10(8)11)17-7-12(15)16;/h1-2,5-6,14H,3-4,7,13H2,(H,15,16);1H
• InChIKey: WIPHIJQPEMZXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-aminoethyl)-1H-indol-5-yl]oxy}acetic acid hydrochloride
• IUPAC Traditional name: {[3-(2-aminoethyl)-1H-indol-5-yl]oxy}acetic acid hydrochloride
• Synonyms: {[3-(2-Aminoethyl)-1H-indol-5-yl]oxy}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD04209668
• PubChem SID: 162060141
• PubChem CID: 2941924

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.6343453
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4606732
• LogD (pH = 7.4): -1.4576269
• Log P: -1.4566443
• Molar Refractivity: 62.9207 cm^3
• Polarizability: 25.525105 Å^3
• Polar Surface Area: 88.34 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false