3-(3-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)pyridine

• ChemBase ID: 127557
• Molecular Formular: C19H20FN3
• Molecular Mass: 309.3806032
• Monoisotopic Mass: 309.16412588
• SMILES: Fc1cc2c3c([nH]c2cc1)CCN(C3)CCCc1cccnc1
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCCc3cccnc3)CCc1[nH]2
• InChI: InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2
• InChIKey: RZXHTPCHKSYGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)pyridine
• IUPAC Traditional name: 3-(3-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)pyridine
• Synonyms: Gevotroline

Database IDs

• CAS Number: 107266-06-8
• PubChem SID: 162221876
• PubChem CID: 60547
• Chemspider ID: 54579
• Unique Ingredient Identifier: 7SZ6A2091Q
• Wikipedia Title: Gevotroline

CALCULATED PROPERTIES

• Acid pKa: 15.985909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0718192
• LogD (pH = 7.4): 2.8116808
• Log P: 3.1273253
• Molar Refractivity: 91.0128 cm^3
• Polarizability: 35.580338 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled