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

• ChemBase ID: 77314
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: n1(C(=O)OC(C)(C)C)cc(c2ccc(cc12)C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(cc2C=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H17NO5/c1-16(2,3)22-15(20)17-8-11(9-18)12-6-5-10(7-13(12)17)14(19)21-4/h5-9H,1-4H3
• InChIKey: ZWBQQPNSHLBCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 6-methyl 3-formyl-1H-indole-1,6-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 6-methyl 3-formylindole-1,6-dicarboxylate
• Synonyms: 1-tert-Butyl 6-methyl-3-formyl-1H-indole-1,6-dicarboxylate; 3-Formyl-6-(methoxycarbonyl)-1H-indole, N-BOC protected 97%; 1-tert-butyl 6-methyl 3-formyl-1H-indole-1,6-dicarboxylate

Database IDs

• CAS Number: 850374-95-7
• MDL Number: MFCD06797500
• PubChem SID: 162042187
• PubChem CID: 7127828

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.781047
• LogD (pH = 7.4): 2.781047
• Log P: 2.781047
• Molar Refractivity: 80.4533 cm^3
• Polarizability: 31.82063 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168(dec.)°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%