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

• ChemBase ID: 35047
• Molecular Formular: C13H15NO5S
• Molecular Mass: 297.3269
• Monoisotopic Mass: 297.06709359
• SMILES: N1(c2c(cc(S(=O)(=O)CCC(=O)O)cc2)CC1)C(=O)C
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C
• InChI: InChI=1S/C13H15NO5S/c1-9(15)14-6-4-10-8-11(2-3-12(10)14)20(18,19)7-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
• InChIKey: PWTILJQVZSJQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09893531
• PubChem SID: 160998354
• PubChem CID: 3239436

CALCULATED PROPERTIES

• Acid pKa: 3.3620198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.301442
• LogD (pH = 7.4): -3.5898018
• Log P: -0.17759544
• Molar Refractivity: 72.0511 cm^3
• Polarizability: 28.444698 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false