tert-butyl 3-formyl-6-methyl-1H-indole-1-carboxylate

• ChemBase ID: 66305
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: n1(cc(c2ccc(cc12)C)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1ccc(c2)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H17NO3/c1-10-5-6-12-11(9-17)8-16(13(12)7-10)14(18)19-15(2,3)4/h5-9H,1-4H3
• InChIKey: OMUFPIBMLHSVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formyl-6-methyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-formyl-6-methylindole-1-carboxylate
• Synonyms: 6-Methyl-3-formylindole, N-BOC protected; 6-Methylindole-3-carboxaldehyde, N-BOC protected 98%; 1-Boc-6-Methyl-3-formylindole

Database IDs

• CAS Number: 914348-95-1
• MDL Number: MFCD05864697
• PubChem SID: 162032043
• PubChem CID: 40428522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2909915
• LogD (pH = 7.4): 3.2909915
• Log P: 3.2909915
• Molar Refractivity: 73.4692 cm^3
• Polarizability: 29.149216 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%