tert-butyl 3-methyl-1H-indole-1-carboxylate

• ChemBase ID: 78171
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: n1(cc(c2ccccc12)C)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO2/c1-10-9-15(13(16)17-14(2,3)4)12-8-6-5-7-11(10)12/h5-9H,1-4H3
• InChIKey: SMURSSZMVCOKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-methyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-methylindole-1-carboxylate
• Synonyms: tert-Butyl 3-methyl-1H-indole-1-carboxylate; 3-Methyl-1H-indole, N-BOC protected

Database IDs

• CAS Number: 89378-43-8
• PubChem SID: 162042985
• PubChem CID: 11806510

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.578489
• LogD (pH = 7.4): 3.578489
• Log P: 3.578489
• Molar Refractivity: 66.8852 cm^3
• Polarizability: 27.26999 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant