1-tert-butyl 2-methyl 1H-indole-1,2-dicarboxylate

• ChemBase ID: 77178
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: n1(C(=O)OC(C)(C)C)c(cc2ccccc12)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-9H,1-4H3
• InChIKey: UJVYYFYNECMKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl 1H-indole-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl indole-1,2-dicarboxylate
• Synonyms: 1-(tert-butyl) 2-methyl 1H-indole-1,2-dicarboxylate; 1-(tert-Butyl) 2-methyl 1H-indole-1,2-dicarboxylate; Methyl 1H-indole-2-carboxylate, N-BOC protected 97%

Database IDs

• CAS Number: 163229-48-9
• MDL Number: MFCD05865115
• PubChem SID: 162042052
• PubChem CID: 2795473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.988546
• LogD (pH = 7.4): 2.988546
• Log P: 2.988546
• Molar Refractivity: 73.7468 cm^3
• Polarizability: 29.914083 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67.5°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%