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

• ChemBase ID: 208415
• Molecular Formular: C19H13FN2
• Molecular Mass: 288.3183232
• Monoisotopic Mass: 288.10627665
• SMILES: [nH]1c2c(c3c1cccc3)ccnc2/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/c1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H13FN2/c20-14-8-5-13(6-9-14)7-10-18-19-16(11-12-21-18)15-3-1-2-4-17(15)22-19/h1-12,22H/b10-7+
• InChIKey: LHFFBPNRYGCADA-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264325
• PubChem CID: 6216606

CALCULATED PROPERTIES

• Acid pKa: 13.240764
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.493817
• LogD (pH = 7.4): 4.5880604
• Log P: 4.5894175
• Molar Refractivity: 86.5394 cm^3
• Polarizability: 35.0989 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds