4-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)butanoic acid

• ChemBase ID: 35056
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)C)CC2)cc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C
• InChI: InChI=1S/C14H18N2O5S/c1-10(17)16-8-6-11-9-12(4-5-13(11)16)22(20,21)15-7-2-3-14(18)19/h4-5,9,15H,2-3,6-8H2,1H3,(H,18,19)
• InChIKey: GANNFJBGJOCEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-(1-acetyl-2,3-dihydroindole-5-sulfonamido)butanoic acid
• Synonyms: 4-{[(1-Acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]-amino}butanoic acid

Database IDs

• MDL Number: MFCD12027220
• PubChem SID: 160998363
• PubChem CID: 4294502

CALCULATED PROPERTIES

• Acid pKa: 3.2762787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2570755
• LogD (pH = 7.4): -3.4833896
• Log P: -0.051725157
• Molar Refractivity: 79.9401 cm^3
• Polarizability: 31.42969 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false