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

• ChemBase ID: 207740
• Molecular Formular: C20H16FN3O2
• Molecular Mass: 349.3583432
• Monoisotopic Mass: 349.12265499
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2ccc(cc2)F)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H16FN3O2/c21-13-7-5-12(6-8-13)18-19-15(14-3-1-2-4-16(14)23-19)11-17(24-18)20(26)22-9-10-25/h1-8,11,23,25H,9-10H2,(H,22,26)
• InChIKey: QARQEDDOZGODBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263650
• PubChem CID: 5577431

CALCULATED PROPERTIES

• Acid pKa: 12.39383
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8190498
• LogD (pH = 7.4): 2.8190515
• Log P: 2.8190556
• Molar Refractivity: 96.1913 cm^3
• Polarizability: 39.91363 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds