3-[(1-propanoyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]propanoic acid

• ChemBase ID: 35046
• Molecular Formular: C14H17NO5S
• Molecular Mass: 311.35348
• Monoisotopic Mass: 311.08274365
• SMILES: N1(c2c(cc(S(=O)(=O)CCC(=O)O)cc2)CC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)CCC(=O)O
• InChI: InChI=1S/C14H17NO5S/c1-2-13(16)15-7-5-10-9-11(3-4-12(10)15)21(19,20)8-6-14(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)
• InChIKey: LYKPOFRVNYMZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-propanoyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]propanoic acid
• IUPAC Traditional name: 3-(1-propanoyl-2,3-dihydroindol-5-ylsulfonyl)propanoic acid
• Synonyms: 3-[(1-Propionyl-2,3-dihydro-1H-indol-5-yl)-sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD03834469
• PubChem SID: 160998353
• PubChem CID: 3244828

CALCULATED PROPERTIES

• Acid pKa: 3.361834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6010832
• LogD (pH = 7.4): -2.88931
• Log P: 0.5229404
• Molar Refractivity: 76.678 cm^3
• Polarizability: 30.269949 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false