1-tert-butyl 6-methyl 3-iodo-1H-indole-1,6-dicarboxylate

• ChemBase ID: 77312
• Molecular Formular: C15H16INO4
• Molecular Mass: 401.19631
• Monoisotopic Mass: 401.012406
• SMILES: n1(c2cc(ccc2c(c1)I)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(cc2I)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H16INO4/c1-15(2,3)21-14(19)17-8-11(16)10-6-5-9(7-12(10)17)13(18)20-4/h5-8H,1-4H3
• InChIKey: KFPCBJZNHXTGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 6-methyl 3-iodo-1H-indole-1,6-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 6-methyl 3-iodoindole-1,6-dicarboxylate
• Synonyms: 1-tert-Butyl 6-methyl-3-iodo-1H-indole-1,6-dicarboxylate; Methyl 3-iodo-1H-indole-6-carboxylate, N-BOC protected 97%; 1-(tert-butyl)-6-methyl-3-iodo-1H-indole-1,6-dicarboxylate

Database IDs

• CAS Number: 850374-94-6
• MDL Number: MFCD06797499
• PubChem SID: 162042185
• PubChem CID: 7127827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9974892
• LogD (pH = 7.4): 3.9974892
• Log P: 3.9974892
• Molar Refractivity: 87.2318 cm^3
• Polarizability: 35.0379 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156.5-157.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%