3-(7-methyl-1H-indol-3-yl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 705478
• Molecular Formular: C20H20N2O5S
• Molecular Mass: 400.4482
• Monoisotopic Mass: 400.10929275
• SMILES: S(=O)(=O)(c1cc(c2c[nH]c3c2cccc3C)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C20H20N2O5S/c1-13-3-2-4-17-18(12-21-19(13)17)14-9-15(20(23)24)11-16(10-14)28(25,26)22-5-7-27-8-6-22/h2-4,9-12,21H,5-8H2,1H3,(H,23,24)
• InChIKey: FMLFKJNGWSAWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methyl-1H-indol-3-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(7-methyl-1H-indol-3-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-(7-methyl-1H-indol-3-yl)-5-(morpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6584005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.88613135
• LogD (pH = 7.4): -0.59663707
• Log P: 2.7251198
• Molar Refractivity: 105.6039 cm^3
• Polarizability: 43.1619 Å^3
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.47
• LOG S: -5.08
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 3