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

• ChemBase ID: 204333
• Molecular Formular: C20H16FN3O
• Molecular Mass: 333.3589432
• Monoisotopic Mass: 333.12774037
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1ncc2c(c1)c1ccccc1[nH]2)NCCc1ccccc1F
• InChI: InChI=1S/C20H16FN3O/c21-16-7-3-1-5-13(16)9-10-22-20(25)18-11-15-14-6-2-4-8-17(14)24-19(15)12-23-18/h1-8,11-12,24H,9-10H2,(H,22,25)
• InChIKey: UPDWVLYILVBTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260243
• PubChem CID: 1768449

CALCULATED PROPERTIES

• Acid pKa: 12.417955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4892008
• LogD (pH = 7.4): 3.4892123
• Log P: 3.489216
• Molar Refractivity: 94.5024 cm^3
• Polarizability: 37.932228 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds