1-tert-butyl 3-methyl 1H-indole-1,3-dicarboxylate

• ChemBase ID: 293461
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: O=C(n1cc(C(=O)OC)c2c1cccc2)OC(C)(C)C
• Canonical SMILES: COC(=O)c1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-9-11(13(17)19-4)10-7-5-6-8-12(10)16/h5-9H,1-4H3
• InChIKey: VOWZQOSRBMJMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl 1H-indole-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl indole-1,3-dicarboxylate
• Synonyms: 1-tert-Butyl 3-methyl 1H-indole-1,3-dicarboxylate

Database IDs

• CAS Number: 338760-26-2
• MDL Number: MFCD06658476
• PubChem SID: 180678992
• PubChem CID: 29946128

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: 29.912598 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%