3-phenyl-2-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)propanoic acid

• ChemBase ID: 35064
• Molecular Formular: C20H22N2O5S
• Molecular Mass: 402.46408
• Monoisotopic Mass: 402.12494281
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1cc2c(N(C(=O)CC)CC2)cc1
• Canonical SMILES: CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H22N2O5S/c1-2-19(23)22-11-10-15-13-16(8-9-18(15)22)28(26,27)21-17(20(24)25)12-14-6-4-3-5-7-14/h3-9,13,17,21H,2,10-12H2,1H3,(H,24,25)
• InChIKey: VKDQMSHHBMZKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-phenyl-2-(1-propanoyl-2,3-dihydroindole-5-sulfonamido)propanoic acid
• Synonyms: 3-Phenyl-2-{[(1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD12027228
• PubChem SID: 160998371
• PubChem CID: 16034376

CALCULATED PROPERTIES

• Acid pKa: 3.2280862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09735065
• LogD (pH = 7.4): -1.092801
• Log P: 2.3482273
• Molar Refractivity: 104.2255 cm^3
• Polarizability: 40.94591 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false