tert-butyl 6-(aminomethyl)-1H-indole-1-carboxylate

• ChemBase ID: 309754
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1(C(=O)OC(C)(C)C)c2c(cc1)ccc(c2)CN
• Canonical SMILES: NCc1ccc2c(c1)n(cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-7-6-11-5-4-10(9-15)8-12(11)16/h4-8H,9,15H2,1-3H3
• InChIKey: SZLIIVBURSHWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-(aminomethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-(aminomethyl)indole-1-carboxylate
• Synonyms: tert-butyl 6-(aminomethyl)-1H-indole-1-carboxylate

Database IDs

• CAS Number: 887584-21-6
• MDL Number: MFCD06656837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78146267
• LogD (pH = 7.4): 0.26530623
• Log P: 2.1908362
• Molar Refractivity: 70.3174 cm^3
• Polarizability: 28.867912 Å^3
• Polar Surface Area: 57.25 Å^2