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

• ChemBase ID: 400832
• Molecular Formular: C19H18N2O5S
• Molecular Mass: 386.42162
• Monoisotopic Mass: 386.09364269
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc2c([nH]cc2)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H18N2O5S/c22-19(23)16-10-15(13-1-2-18-14(9-13)3-4-20-18)11-17(12-16)27(24,25)21-5-7-26-8-6-21/h1-4,9-12,20H,5-8H2,(H,22,23)
• InChIKey: AMEYKJDLBNYSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6671455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38115534
• LogD (pH = 7.4): -1.106714
• Log P: 2.2116985
• Molar Refractivity: 100.5627 cm^3
• Polarizability: 41.395847 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: 3.01
• LOG S: -4.59
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 3