tert-butyl 7-methyl-1H-indole-1-carboxylate

• ChemBase ID: 90113
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: n1(c2c(cccc2C)cc1)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1cccc2c1n(cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO2/c1-10-6-5-7-11-8-9-15(12(10)11)13(16)17-14(2,3)4/h5-9H,1-4H3
• InChIKey: CLWLUJSRNYWKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-methyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-methylindole-1-carboxylate
• Synonyms: tert-Butyl 7-methyl-1H-indole-1-carboxylate; 7-Methyl-1H-indole, N-BOC protected

Database IDs

• CAS Number: 442910-62-5
• MDL Number: MFCD09878411
• PubChem SID: 162076968
• PubChem CID: 21874578

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: 27.27123 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant