(1H-indol-5-ylmethyl)(2-methoxyethyl)amine; oxalic acid

• ChemBase ID: 34244
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: c12ccc(cc1cc[nH]2)CNCCOC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COCCNCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C12H16N2O.C2H2O4/c1-15-7-6-13-9-10-2-3-12-11(8-10)4-5-14-12;3-1(4)2(5)6/h2-5,8,13-14H,6-7,9H2,1H3;(H,3,4)(H,5,6)
• InChIKey: SLKAGUKRZSHABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-5-ylmethyl)(2-methoxyethyl)amine; oxalic acid
• IUPAC Traditional name: (1H-indol-5-ylmethyl)(2-methoxyethyl)amine; oxalic acid
• Synonyms: N-(1H-Indol-5-ylmethyl)-N-(2-methoxyethyl)amine oxalate

Database IDs

• MDL Number: MFCD12027029
• PubChem SID: 160997551
• PubChem CID: 46736939

CALCULATED PROPERTIES

• Acid pKa: 16.408567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5071526
• LogD (pH = 7.4): -0.13303204
• Log P: 1.5833812
• Molar Refractivity: 61.436 cm^3
• Polarizability: 25.168331 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false