tert-butyl 3-(2-aminoethyl)-1H-indole-1-carboxylate

• ChemBase ID: 813409
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: NCCc1cn(c2ccccc12)C(=O)OC(C)(C)C
• Canonical SMILES: NCCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20N2O2/c1-15(2,3)19-14(18)17-10-11(8-9-16)12-6-4-5-7-13(12)17/h4-7,10H,8-9,16H2,1-3H3
• InChIKey: MOJFEUODIYFJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-aminoethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-aminoethyl)indole-1-carboxylate
• Synonyms: 1-BOC-TRYPTAMINE

Database IDs

• CAS Number: 167015-84-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.52348506
• LogD (pH = 7.4): 0.27100822
• Log P: 2.4794974
• Molar Refractivity: 75.0724 cm^3
• Polarizability: 30.636492 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%