3-{[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 248038
• Molecular Formular: C20H18N2O4S
• Molecular Mass: 382.43292
• Monoisotopic Mass: 382.09872807
• SMILES: S(=O)(=O)(N1CC=C(c2c[nH]c3c2cccc3)CC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCC(=CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N2O4S/c23-20(24)15-4-3-5-16(12-15)27(25,26)22-10-8-14(9-11-22)18-13-21-19-7-2-1-6-17(18)19/h1-8,12-13,21H,9-11H2,(H,23,24)
• InChIKey: PNMXBUITAJMYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 3-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-ylsulfonyl]benzoic acid
• Synonyms: 3-{[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-yl]sulfonyl}benzoic acid

Database IDs

• PubChem SID: 164303948
• PubChem CID: 71758375

CALCULATED PROPERTIES

• Acid pKa: 3.7443216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1872396
• LogD (pH = 7.4): -0.34384608
• Log P: 2.9432242
• Molar Refractivity: 103.8336 cm^3
• Polarizability: 41.0258 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.742

Product Information

• Purity: 95%