N-(2-fluorophenyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase ID: 220621
• Molecular Formular: C20H19FN4O2
• Molecular Mass: 366.3888632
• Monoisotopic Mass: 366.14920409
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1c(F)cccc1)C2
• Canonical SMILES: O=C(Nc1ccccc1F)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19FN4O2/c21-15-6-2-4-8-17(15)24-19(26)11-22-20(27)25-10-9-14-13-5-1-3-7-16(13)23-18(14)12-25/h1-8,23H,9-12H2,(H,22,27)(H,24,26)
• InChIKey: GLGQCFKBFCZISU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC Traditional name: N-(2-fluorophenyl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

Database IDs

• PubChem SID: 164276531
• PubChem CID: 42506624

CALCULATED PROPERTIES

• Acid pKa: 11.543576
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.1453059
• LogD (pH = 7.4): 2.1452765
• Log P: 2.145306
• Molar Refractivity: 101.2972 cm^3
• Polarizability: 38.63552 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds