9H-fluoren-9-ylmethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indole-1-carboxylate

• ChemBase ID: 300184
• Molecular Formular: C26H19N3O3
• Molecular Mass: 421.44736
• Monoisotopic Mass: 421.14264148
• SMILES: c1c(c2ccccc2n1C(=O)OCC1c2ccccc2c2c1cccc2)c1noc(n1)C
• Canonical SMILES: Cc1onc(n1)c1cn(c2c1cccc2)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H19N3O3/c1-16-27-25(28-32-16)22-14-29(24-13-7-6-12-21(22)24)26(30)31-15-23-19-10-4-2-8-17(19)18-9-3-5-11-20(18)23/h2-14,23H,15H2,1H3
• InChIKey: KPOAIVGPPNHNQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indole-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)indole-1-carboxylate
• Synonyms: 1-Fmoc-3-(5-methyl-1,2,4-oxadiazol-3-yl)indole

Database IDs

• MDL Number: MFCD22988970

CALCULATED PROPERTIES

• Acid pKa: 17.402514
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8333163
• LogD (pH = 7.4): 5.833317
• Log P: 5.833317
• Molar Refractivity: 131.5187 cm^3
• Polarizability: 48.823082 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%