1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-2-(pyrrolidine-1-carbonyl)-octahydro-1H-indole

• ChemBase ID: 129340
• Molecular Formular: C23H29FN2O2
• Molecular Mass: 384.4869632
• Monoisotopic Mass: 384.2213064
• SMILES: C1CCCN1C(=O)C1CC2CCCCC2N1C(=O)C1CC1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CC1C(=O)N1C2CCCCC2CC1C(=O)N1CCCC1
• InChI: InChI=1S/C23H29FN2O2/c24-17-9-7-15(8-10-17)18-14-19(18)22(27)26-20-6-2-1-5-16(20)13-21(26)23(28)25-11-3-4-12-25/h7-10,16,18-21H,1-6,11-14H2
• InChIKey: JNUXCIMICQKTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-2-(pyrrolidine-1-carbonyl)-octahydro-1H-indole
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-2-(pyrrolidine-1-carbonyl)-octahydroindole
• Synonyms: S-17092

Database IDs

• PubChem SID: 162223634
• PubChem CID: 9977327; 22417986
• Wikipedia Title: S-17092

CALCULATED PROPERTIES

• Acid pKa: 19.892208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1872413
• LogD (pH = 7.4): 3.187242
• Log P: 3.187242
• Molar Refractivity: 105.2592 cm^3
• Polarizability: 40.80267 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Investigational New Medicine