tert-butyl 5-formyl-1H-indole-1-carboxylate

• ChemBase ID: 60602
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(ccc2c(c1)ccn2C(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H15NO3/c1-14(2,3)18-13(17)15-7-6-11-8-10(9-16)4-5-12(11)15/h4-9H,1-3H3
• InChIKey: KDMYWOVAHWERQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-formyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-formylindole-1-carboxylate
• Synonyms: tert-Butyl 5-formyl-1H-indole-1-carboxylate

Database IDs

• CAS Number: 279256-09-6
• MDL Number: MFCD09029796
• PubChem SID: 162026343
• PubChem CID: 11172622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.77757
• LogD (pH = 7.4): 2.77757
• Log P: 2.77757
• Molar Refractivity: 68.428 cm^3
• Polarizability: 27.37995 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.566

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%