[2-(1H-indol-1-yl)ethyl](methyl)amine; oxalic acid

• ChemBase ID: 143714
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: CNCCn1ccc2c1cccc2.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CNCCn1ccc2c1cccc2
• InChI: InChI=1S/C11H14N2.C2H2O4/c1-12-7-9-13-8-6-10-4-2-3-5-11(10)13;3-1(4)2(5)6/h2-6,8,12H,7,9H2,1H3;(H,3,4)(H,5,6)
• InChIKey: AGXBDUCMVQEBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-1-yl)ethyl](methyl)amine; oxalic acid
• IUPAC Traditional name: [2-(indol-1-yl)ethyl](methyl)amine; oxalic acid
• Synonyms: 2-(1H-Indol-1-yl)-N-methylethanamine oxalate

Database IDs

• MDL Number: MFCD03129299
• PubChem SID: 162237931
• PubChem CID: 2931510

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2934343
• LogD (pH = 7.4): -0.68507373
• Log P: 1.9312805
• Molar Refractivity: 54.7656 cm^3
• Polarizability: 22.616915 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H16N2O4

DETAILS

Sigma Aldrich - CBR00703

Other Notes
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