7-{4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl}-1H-indole-3-carbonitrile

• ChemBase ID: 129156
• Molecular Formular: C22H21FN4O
• Molecular Mass: 376.4267432
• Monoisotopic Mass: 376.16993953
• SMILES: N#Cc1c2cccc(c2[nH]c1)C(=O)N1CCN(CCc2ccc(F)cc2)CC1
• Canonical SMILES: N#Cc1c[nH]c2c1cccc2C(=O)N1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2
• InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl}-1H-indole-3-carbonitrile
• IUPAC Traditional name: pruvanserin
• Synonyms: Pruvanserin

Database IDs

• CAS Number: 443144-26-1
• PubChem SID: 162223453
• PubChem CID: 6433122
• CHEMBL: 1215661
• Chemspider ID: 4938310
• Unique Ingredient Identifier: UL09X1D9EM
• Wikipedia Title: Pruvanserin

CALCULATED PROPERTIES

• Acid pKa: 12.452253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6761045
• LogD (pH = 7.4): 3.0701091
• Log P: 3.2290523
• Molar Refractivity: 107.372 cm^3
• Polarizability: 41.217545 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled