1-(3-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 187930
• Molecular Formular: C17H15FN2
• Molecular Mass: 266.3128032
• Monoisotopic Mass: 266.12192671
• SMILES: c12[nH]c3c(c1CCNC2c1cc(F)ccc1)cccc3
• Canonical SMILES: Fc1cccc(c1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C17H15FN2/c18-12-5-3-4-11(10-12)16-17-14(8-9-19-16)13-6-1-2-7-15(13)20-17/h1-7,10,16,19-20H,8-9H2
• InChIKey: XRGMJPZNCWYTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-(3-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164243840
• PubChem CID: 201182

CALCULATED PROPERTIES

• Acid pKa: 16.279587
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9893289
• LogD (pH = 7.4): 2.722944
• Log P: 3.5171883
• Molar Refractivity: 78.0788 cm^3
• Polarizability: 31.042807 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds