tert-butyl 4-(aminomethyl)-1H-indole-1-carboxylate

• ChemBase ID: 309719
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1(C(=O)OC(C)(C)C)c2c(cc1)c(CN)ccc2
• Canonical SMILES: NCc1cccc2c1ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-8-7-11-10(9-15)5-4-6-12(11)16/h4-8H,9,15H2,1-3H3
• InChIKey: GLWDBVSNSVHLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(aminomethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(aminomethyl)indole-1-carboxylate
• Synonyms: tert-butyl 4-(aminomethyl)-1H-indole-1-carboxylate

Database IDs

• CAS Number: 887584-07-8
• MDL Number: MFCD06656835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8090129
• LogD (pH = 7.4): 0.020296343
• Log P: 2.1908362
• Molar Refractivity: 70.3174 cm^3
• Polarizability: 28.868658 Å^3
• Polar Surface Area: 57.25 Å^2