N-(2-hydroxyethyl)-5-methoxy-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 474834
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)OC)Cc1ccc(s1)C
• InChI: InChI=1S/C19H22N2O3S/c1-12-4-6-15(25-12)11-21(8-9-22)19(23)18-13(2)16-10-14(24-3)5-7-17(16)20-18/h4-7,10,20,22H,8-9,11H2,1-3H3
• InChIKey: QYMMQJRMHWAXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-methoxy-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-methoxy-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-methoxy-3-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.774951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2388647
• LogD (pH = 7.4): 3.2388647
• Log P: 3.2388647
• Molar Refractivity: 100.2493 cm^3
• Polarizability: 38.79804 Å^3
• Polar Surface Area: 65.56 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: 1.79
• LOG S: -3.34
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 6