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

• ChemBase ID: 186739
• Molecular Formular: C17H15FN2
• Molecular Mass: 266.3128032
• Monoisotopic Mass: 266.12192671
• SMILES: c12[nH]c3c(c1CCNC2c1c(F)cccc1)cccc3
• Canonical SMILES: Fc1ccccc1C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C17H15FN2/c18-14-7-3-1-6-13(14)16-17-12(9-10-19-16)11-5-2-4-8-15(11)20-17/h1-8,16,19-20H,9-10H2
• InChIKey: HICUPXVNZAHKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242649
• PubChem CID: 4221321

CALCULATED PROPERTIES

• Acid pKa: 16.277395
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4133296
• LogD (pH = 7.4): 3.0844972
• Log P: 3.5171883
• Molar Refractivity: 78.0788 cm^3
• Polarizability: 31.042624 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds