2-(1H-indol-1-yl)ethan-1-amine; methanesulfonic acid

• ChemBase ID: 310336
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(O)C.n1(ccc2c1cccc2)CCN
• Canonical SMILES: CS(=O)(=O)O.NCCn1ccc2c1cccc2
• InChI: InChI=1S/C10H12N2.CH4O3S/c11-6-8-12-7-5-9-3-1-2-4-10(9)12;1-5(2,3)4/h1-5,7H,6,8,11H2;1H3,(H,2,3,4)
• InChIKey: VXDXIQILEPJEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)ethan-1-amine; methanesulfonic acid
• IUPAC Traditional name: 2-(indol-1-yl)ethanamine; methanesulfonic acid
• Synonyms: [2-(1H-indol-1-yl)ethyl]amine methanesulfonate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5049324
• LogD (pH = 7.4): -0.7180647
• Log P: 1.4987
• Molar Refractivity: 49.991 cm^3
• Polarizability: 20.770752 Å^3
• Polar Surface Area: 30.95 Å^2