N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase ID: 573579
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1c(OCC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1ccccc1OCC
• InChI: InChI=1S/C22H26N2O3/c1-4-27-20-8-6-5-7-17(20)14-24(11-12-25)22(26)21-16(3)18-13-15(2)9-10-19(18)23-21/h5-10,13,23,25H,4,11-12,14H2,1-3H3
• InChIKey: XQBCRQJCUUNTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide
• Synonyms: N-(2-ethoxybenzyl)-N-(2-hydroxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.731721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5503519
• LogD (pH = 7.4): 3.5503519
• Log P: 3.5503519
• Molar Refractivity: 108.0929 cm^3
• Polarizability: 42.002846 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -4.13
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 7