9-chloro-2-ethyl-1-methyl-3-(2,2,2-trifluoroethyl)-3H,6H,7H-pyrrolo[3,2-f]quinolin-7-one

• ChemBase ID: 128063
• Molecular Formular: C16H14ClF3N2O
• Molecular Mass: 342.7433696
• Monoisotopic Mass: 342.07467542
• SMILES: Clc1cc(=O)[nH]c2c1c1c(cc2)n(CC(F)(F)F)c(CC)c1C
• Canonical SMILES: CCc1c(C)c2c(n1CC(F)(F)F)ccc1c2c(Cl)cc(=O)[nH]1
• InChI: InChI=1S/C16H14ClF3N2O/c1-3-11-8(2)14-12(22(11)7-16(18,19)20)5-4-10-15(14)9(17)6-13(23)21-10/h4-6H,3,7H2,1-2H3,(H,21,23)
• InChIKey: OMXGOGXEWUCLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-2-ethyl-1-methyl-3-(2,2,2-trifluoroethyl)-3H,6H,7H-pyrrolo[3,2-f]quinolin-7-one
• IUPAC Traditional name: 9-chloro-2-ethyl-1-methyl-3-(2,2,2-trifluoroethyl)-6H-pyrrolo[3,2-f]quinolin-7-one
• Synonyms: LGD-3303

Database IDs

• PubChem SID: 162222379
• PubChem CID: 25195253
• Wikipedia Title: LGD-3303

CALCULATED PROPERTIES

• Acid pKa: 13.191871
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.264245
• LogD (pH = 7.4): 4.264244
• Log P: 4.264245
• Molar Refractivity: 86.1436 cm^3
• Polarizability: 31.385332 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

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