1-tert-butyl 4-methyl 1H-indole-1,4-dicarboxylate

• ChemBase ID: 63503
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: O=C(c1cccc2c1ccn2C(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)c1cccc2c1ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-9-8-10-11(13(17)19-4)6-5-7-12(10)16/h5-9H,1-4H3
• InChIKey: HLGNJZVTHXMEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-methyl 1H-indole-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-methyl indole-1,4-dicarboxylate
• Synonyms: O1-tert-Butyl O4-methyl indole-1,4-dicarboxylate

Database IDs

• CAS Number: 220499-11-6
• MDL Number: MFCD09834880
• PubChem SID: 162029242
• PubChem CID: 12148523

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: 29.909378 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%