2-(azocane-1-carbonyl)-5-fluoro-1,3-dimethyl-1H-indole

• ChemBase ID: 746421
• Molecular Formular: C18H23FN2O
• Molecular Mass: 302.3864232
• Monoisotopic Mass: 302.17944159
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CCCCCCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C18H23FN2O/c1-13-15-12-14(19)8-9-16(15)20(2)17(13)18(22)21-10-6-4-3-5-7-11-21/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: LMIBLCGPHWKBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azocane-1-carbonyl)-5-fluoro-1,3-dimethyl-1H-indole
• IUPAC Traditional name: 2-(azocane-1-carbonyl)-5-fluoro-1,3-dimethylindole
• Synonyms: 2-(azocan-1-ylcarbonyl)-5-fluoro-1,3-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.3921 cm^3
• Polarizability: 33.70491 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9093041
• LogD (pH = 7.4): 3.9093041
• Log P: 3.9093041

供应商提供(Chembridge)

• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 1
• H Acceptors: 1
• H Donor: 0
• Log P: 3.12
• LOG S: -4.07