1-tert-butyl 6-methyl 1H-indole-1,6-dicarboxylate

• ChemBase ID: 67252
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: n1(ccc2ccc(cc12)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-8-7-10-5-6-11(9-12(10)16)13(17)19-4/h5-9H,1-4H3
• InChIKey: IYYAAIGPQOLNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 6-methyl 1H-indole-1,6-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 6-methyl indole-1,6-dicarboxylate
• Synonyms: 1-tert-Butyl 6-methyl 1H-indole-1,6-dicarboxylate; N-Boc-1H-indole-6-carboxylic acid methyl ester

Database IDs

• CAS Number: 957127-83-2
• MDL Number: MFCD11109853
• PubChem SID: 162032988
• PubChem CID: 20821659

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: 29.907124 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+%