[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]trimethylazanium iodide

• ChemBase ID: 112124
• Molecular Formular: C15H21IN2O2
• Molecular Mass: 388.24391
• Monoisotopic Mass: 388.06477592
• SMILES: C(c1c[nH]c2c1cccc2)C([N+](C)(C)C)C(=O)OC.[I-]
• Canonical SMILES: COC(=O)C([N+](C)(C)C)Cc1c[nH]c2c1cccc2.[I-]
• InChI: InChI=1S/C15H21N2O2.HI/c1-17(2,3)14(15(18)19-4)9-11-10-16-13-8-6-5-7-12(11)13;/h5-8,10,14,16H,9H2,1-4H3;1H/q+1;/p-1
• InChIKey: FZFHRTYPRUYYNY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]trimethylazanium iodide
• IUPAC Traditional name: [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]trimethylazanium iodide
• Synonyms: METHYL-DL-TRYPTOPHANATE-N-TRIMETHYL IODIDE

Database IDs

• PubChem SID: 162106714
• PubChem CID: 37088

CALCULATED PROPERTIES

• Acid pKa: 16.080961
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0244372
• LogD (pH = 7.4): -2.0244372
• Log P: -2.0244372
• Molar Refractivity: 86.954796 cm^3
• Polarizability: 30.662592 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222661

MP Biomedicals Rare Chemical collection