1-(5-fluoropentyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole

• ChemBase ID: 130213
• Molecular Formular: C21H28FNO
• Molecular Mass: 329.4515232
• Monoisotopic Mass: 329.21549274
• SMILES: FCCCCCn1c2ccccc2c(c1)C(=O)C1C(C)(C)C1(C)C
• Canonical SMILES: FCCCCCn1cc(c2c1cccc2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C21H28FNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3
• InChIKey: PXLDPUUMIHVLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropentyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole
• IUPAC Traditional name: 1-(5-fluoropentyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole
• Synonyms: XLR-11 (drug)

Database IDs

• CAS Number: 1364933-54-9
• PubChem SID: 162224493
• PubChem CID: 57501498
• Wikipedia Title: XLR-11_(drug)

CALCULATED PROPERTIES

• Acid pKa: 19.064417
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.030141
• LogD (pH = 7.4): 5.030141
• Log P: 5.030141
• Molar Refractivity: 96.6018 cm^3
• Polarizability: 38.413033 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I in Florida (US); Temporary Class Drug (NZ)