2-(azetidine-1-carbonyl)-6-chloro-1-methyl-1H-indole

• ChemBase ID: 453773
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)N1CCC1
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)N1CCC1
• InChI: InChI=1S/C13H13ClN2O/c1-15-11-8-10(14)4-3-9(11)7-12(15)13(17)16-5-2-6-16/h3-4,7-8H,2,5-6H2,1H3
• InChIKey: BBTCECMOKYVRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidine-1-carbonyl)-6-chloro-1-methyl-1H-indole
• IUPAC Traditional name: 2-(azetidine-1-carbonyl)-6-chloro-1-methylindole
• Synonyms: 2-(azetidin-1-ylcarbonyl)-6-chloro-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.006157
• LogD (pH = 7.4): 2.006157
• Log P: 2.006157
• Molar Refractivity: 68.4917 cm^3
• Polarizability: 26.788801 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 0.86
• LOG S: -1.75
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 1