tert-butyl 2-[3-(2-aminoethyl)-1H-indol-2-yl]acetate

• ChemBase ID: 812935
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: C(C(=O)OC(C)(C)C)c1c(c2ccccc2[nH]1)CCN
• Canonical SMILES: NCCc1c(CC(=O)OC(C)(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)10-14-12(8-9-17)11-6-4-5-7-13(11)18-14/h4-7,18H,8-10,17H2,1-3H3
• InChIKey: VSRGCUTZMGLYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[3-(2-aminoethyl)-1H-indol-2-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[3-(2-aminoethyl)-1H-indol-2-yl]acetate
• Synonyms: [3-(2-AMINO-ETHYL)-1H-INDOL-2-YL]-ACETIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 885270-62-2

CALCULATED PROPERTIES

• Acid pKa: 15.563331
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.76136875
• LogD (pH = 7.4): 0.0038745487
• Log P: 2.2440405
• Molar Refractivity: 80.1327 cm^3
• Polarizability: 32.49796 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%