3-(1-aminoethyl)-1H-indol-1-yl 2,2-dimethylpropanoate

• ChemBase ID: 801374
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: C(C)(N)c1cn(c2c1cccc2)OC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)On1cc(c2c1cccc2)C(N)C
• InChI: InChI=1S/C15H20N2O2/c1-10(16)12-9-17(19-14(18)15(2,3)4)13-8-6-5-7-11(12)13/h5-10H,16H2,1-4H3
• InChIKey: FUGSFCCPUSNBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminoethyl)-1H-indol-1-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: 3-(1-aminoethyl)indol-1-yl 2,2-dimethylpropanoate
• Synonyms: 1-(1-[(2,2-DIMETHYLPROPANOYL)OXY]-1H-INDOL-3-YL)ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12467339
• LogD (pH = 7.4): 0.5908119
• Log P: 2.8844757
• Molar Refractivity: 76.0659 cm^3
• Polarizability: 30.72088 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%