tert-butyl 3-bromo-7-methyl-1H-indole-1-carboxylate

• ChemBase ID: 78119
• Molecular Formular: C14H16BrNO2
• Molecular Mass: 310.18634
• Monoisotopic Mass: 309.03644076
• SMILES: n1(c2c(cccc2c(c1)Br)C)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1cccc2c1n(cc2Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H16BrNO2/c1-9-6-5-7-10-11(15)8-16(12(9)10)13(17)18-14(2,3)4/h5-8H,1-4H3
• InChIKey: BXENRKXKYFCGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-7-methyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-7-methylindole-1-carboxylate
• Synonyms: 3-Bromo-7-methylindole-1-carboxylic acid tert-butyl ester; 3-Bromo-7-methylindole, N-BOC protected 98%

Database IDs

• MDL Number: MFCD05864788
• PubChem SID: 162042940
• PubChem CID: 40428567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.347242
• LogD (pH = 7.4): 4.347242
• Log P: 4.347242
• Molar Refractivity: 74.508 cm^3
• Polarizability: 29.958427 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Store under Argon/Keep Cold