2-(azetidine-1-carbonyl)-5-chloro-3-methyl-1H-indole

• ChemBase ID: 693494
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC1
• InChI: InChI=1S/C13H13ClN2O/c1-8-10-7-9(14)3-4-11(10)15-12(8)13(17)16-5-2-6-16/h3-4,7,15H,2,5-6H2,1H3
• InChIKey: ZMTRORWFFUDHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidine-1-carbonyl)-5-chloro-3-methyl-1H-indole
• IUPAC Traditional name: 2-(azetidine-1-carbonyl)-5-chloro-3-methyl-1H-indole
• Synonyms: 2-(azetidin-1-ylcarbonyl)-5-chloro-3-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404014
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2959023
• LogD (pH = 7.4): 2.2959018
• Log P: 2.2959023
• Molar Refractivity: 68.6362 cm^3
• Polarizability: 26.790562 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 1.11
• LOG S: -1.96
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1