1-tert-butyl 2-ethyl 3-bromo-1H-indole-1,2-dicarboxylate

• ChemBase ID: 42977
• Molecular Formular: C16H18BrNO4
• Molecular Mass: 368.22242
• Monoisotopic Mass: 367.04192006
• SMILES: c1(n(C(=O)OC(C)(C)C)c2c(c1Br)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Br)c2c(n1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C16H18BrNO4/c1-5-21-14(19)13-12(17)10-8-6-7-9-11(10)18(13)15(20)22-16(2,3)4/h6-9H,5H2,1-4H3
• InChIKey: NBLDBHBAGSIPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-ethyl 3-bromo-1H-indole-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-ethyl 3-bromoindole-1,2-dicarboxylate
• Synonyms: 1-(tert-Butyl) 2-ethyl 3-bromo-1H-indole-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD12025851
• PubChem SID: 162047740
• PubChem CID: 40148049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.114106
• LogD (pH = 7.4): 4.114106
• Log P: 4.114106
• Molar Refractivity: 86.1182 cm^3
• Polarizability: 34.539745 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%