2-(4-fluorobenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 187449
• Molecular Formular: C18H15FN2O
• Molecular Mass: 294.3229032
• Monoisotopic Mass: 294.11684133
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H15FN2O/c19-13-7-5-12(6-8-13)18(22)21-10-9-17-15(11-21)14-3-1-2-4-16(14)20-17/h1-8,20H,9-11H2
• InChIKey: HNXHNCXRJJZJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(4-fluorobenzoyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164243359
• PubChem CID: 588689

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.968363
• LogD (pH = 7.4): 2.9683635
• Log P: 2.9683635
• Molar Refractivity: 84.1428 cm^3
• Polarizability: 32.39429 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds