3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate hydrochloride

• ChemBase ID: 108740
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: Cl.C[N+](C)(C)C(Cc1c[nH]c2c1cccc2)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C([N+](C)(C)C)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C14H18N2O2.ClH/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12;/h4-7,9,13,15H,8H2,1-3H3;1H
• InChIKey: NZXZRRFENSICAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate hydrochloride
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-(trimethylaminio)propanoate hydrochloride
• Synonyms: HYPAPHORINE HYDROCHLORIDE

Database IDs

• PubChem SID: 162106236
• PubChem CID: 44135850

CALCULATED PROPERTIES

• Acid pKa: 2.604076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4002568
• LogD (pH = 7.4): -1.3998046
• Log P: -2.1703312
• Molar Refractivity: 93.0228 cm^3
• Polarizability: 28.449581 Å^3
• Polar Surface Area: 55.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208559

MP Biomedicals Rare Chemical collection