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

• ChemBase ID: 35058
• Molecular Formular: C13H16N2O5S
• Molecular Mass: 312.34154
• Monoisotopic Mass: 312.07799262
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)CC)CC2)cc1)NCC(=O)O
• Canonical SMILES: CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C13H16N2O5S/c1-2-12(16)15-6-5-9-7-10(3-4-11(9)15)21(19,20)14-8-13(17)18/h3-4,7,14H,2,5-6,8H2,1H3,(H,17,18)
• InChIKey: QIFWGMGTHOHGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027222
• PubChem SID: 160998365
• PubChem CID: 4105180

CALCULATED PROPERTIES

• Acid pKa: 2.8867438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4414706
• LogD (pH = 7.4): -3.3640952
• Log P: 0.12313675
• Molar Refractivity: 75.1126 cm^3
• Polarizability: 29.606152 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false