7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 708918
• Molecular Formular: C19H21FN2O2S
• Molecular Mass: 360.4456432
• Monoisotopic Mass: 360.13077714
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cccc2F)Cc1ccc(s1)C
• InChI: InChI=1S/C19H21FN2O2S/c1-12-7-8-14(25-12)11-22(9-10-24-3)19(23)17-13(2)15-5-4-6-16(20)18(15)21-17/h4-8,21H,9-11H2,1-3H3
• InChIKey: IHQUMKLCMRADSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• Synonyms: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.821487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1823645
• LogD (pH = 7.4): 4.18235
• Log P: 4.1823645
• Molar Refractivity: 98.7537 cm^3
• Polarizability: 37.863674 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.44
• LOG S: -3.91
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 6