tert-butyl N-(1H-indol-3-ylmethyl)carbamate

• ChemBase ID: 66619
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: C(=O)(NCc1c[nH]c2c1cccc2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-9-10-8-15-12-7-5-4-6-11(10)12/h4-8,15H,9H2,1-3H3,(H,16,17)
• InChIKey: VEHKDBGCOVLARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1H-indol-3-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1H-indol-3-ylmethyl)carbamate
• Synonyms: tert-Butyl ((1H-indol-3-yl)methyl)carbamate; (1H-Indol-3-ylmethyl)carbamic acid tert-butyl ester

Database IDs

• CAS Number: 60524-00-7
• MDL Number: MFCD12405320
• PubChem SID: 162032356
• PubChem CID: 12504746

CALCULATED PROPERTIES

• Acid pKa: 14.80158
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6898737
• LogD (pH = 7.4): 2.6898737
• Log P: 2.6898737
• Molar Refractivity: 70.4909 cm^3
• Polarizability: 28.485788 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%