1-tert-butyl 7-methyl 1H-indole-1,7-dicarboxylate

• ChemBase ID: 87770
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: n1(c2c(cccc2C(=O)OC)cc1)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1cccc2c1n(cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-9-8-10-6-5-7-11(12(10)16)13(17)19-4/h5-9H,1-4H3
• InChIKey: LFIINZZVXMUCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 7-methyl 1H-indole-1,7-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 7-methyl indole-1,7-dicarboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-7-(methoxycarbonyl)-1H-indole; 1-tert-Butyl 7-methyl 1H-indole-1,7-dicarboxylate 98%

Database IDs

• CAS Number: 917562-23-3
• MDL Number: MFCD09027276
• PubChem SID: 162074810
• PubChem CID: 25307168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0685446
• LogD (pH = 7.4): 3.0685446
• Log P: 3.0685446
• Molar Refractivity: 73.8693 cm^3
• Polarizability: 29.909346 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant