3-ethyl-N,N-bis(2-hydroxyethyl)-1H-indole-2-carboxamide

• ChemBase ID: 431104
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1CC)cccc2)CCO
• InChI: InChI=1S/C15H20N2O3/c1-2-11-12-5-3-4-6-13(12)16-14(11)15(20)17(7-9-18)8-10-19/h3-6,16,18-19H,2,7-10H2,1H3
• InChIKey: YYGHGLIMPJOHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N,N-bis(2-hydroxyethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 3-ethyl-N,N-bis(2-hydroxyethyl)-1H-indole-2-carboxamide
• Synonyms: 3-ethyl-N,N-bis(2-hydroxyethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: -0.27
• LOG S: -2.29
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.8677873
• LogD (pH = 7.4): 0.867787
• Log P: 0.86778736
• Molar Refractivity: 78.1206 cm^3
• Polarizability: 30.577358 Å^3
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.391892
• H Acceptors: 3
• H Donor: 3