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

• ChemBase ID: 309745
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1(C(=O)OC(C)(C)C)cc(c2c1cccc2)CN
• Canonical SMILES: NCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,8,15H2,1-3H3
• InChIKey: DLCWCVSPHUGAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(aminomethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(aminomethyl)indole-1-carboxylate
• Synonyms: 3-AMINOMETHYL-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER; tert-butyl 3-(aminomethyl)-1H-indole-1-carboxylate

Database IDs

• CAS Number: 188988-46-7
• MDL Number: MFCD06738803

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Polarizability: 28.868946 Å^3
• Polar Surface Area: 57.25 Å^2
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74644196
• LogD (pH = 7.4): 0.46452096
• Log P: 2.1908362
• Molar Refractivity: 70.3174 cm^3

PROPERTIES

Product Information

• Purity: 98%