3-{[2-(1H-indol-3-yl)-2-phenylethyl]sulfamoyl}benzoic acid

• ChemBase ID: 245788
• Molecular Formular: C23H20N2O4S
• Molecular Mass: 420.4809
• Monoisotopic Mass: 420.11437813
• SMILES: S(=O)(=O)(NCC(c1c[nH]c2c1cccc2)c1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCC(c1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H20N2O4S/c26-23(27)17-9-6-10-18(13-17)30(28,29)25-15-20(16-7-2-1-3-8-16)21-14-24-22-12-5-4-11-19(21)22/h1-14,20,24-25H,15H2,(H,26,27)
• InChIKey: SFGGWMFIHPUWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1H-indol-3-yl)-2-phenylethyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 3-{[2-(1H-indol-3-yl)-2-phenylethyl]sulfamoyl}benzoic acid
• Synonyms: 3-{[2-(1H-indol-3-yl)-2-phenylethyl]sulfamoyl}benzoic acid

Database IDs

• MDL Number: MFCD07846171
• PubChem SID: 164301698
• PubChem CID: 16289470

CALCULATED PROPERTIES

• Acid pKa: 3.745385
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3162453
• LogD (pH = 7.4): 0.7840107
• Log P: 4.0712085
• Molar Refractivity: 115.3895 cm^3
• Polarizability: 45.989613 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.657

Product Information

• Purity: 95%