4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 634464
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C14H17ClN2O3/c1-17-12-4-2-3-11(15)10(12)9-13(17)14(19)16-5-7-20-8-6-18/h2-4,9,18H,5-8H2,1H3,(H,16,19)
• InChIKey: FKJGJYNFXBIDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylindole-2-carboxamide
• Synonyms: 4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1569685
• LogD (pH = 7.4): 1.1569685
• Log P: 1.1569685
• Molar Refractivity: 78.0344 cm^3
• Polarizability: 30.699305 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.7
• LOG S: -1.96
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6