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

• ChemBase ID: 811083
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: c1c(c2ccccc2n1C(=O)OC(C)(C)C)C(C)N
• Canonical SMILES: CC(c1cn(c2c1cccc2)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C15H20N2O2/c1-10(16)12-9-17(14(18)19-15(2,3)4)13-8-6-5-7-11(12)13/h5-10H,16H2,1-4H3
• InChIKey: XEQUWHVSDLOFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(1-aminoethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(1-aminoethyl)indole-1-carboxylate
• Synonyms: 3-(1-AMINO-ETHYL)-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 317830-77-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3666282
• LogD (pH = 7.4): 0.6695822
• Log P: 2.6074111
• Molar Refractivity: 74.7362 cm^3
• Polarizability: 30.714422 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%