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

• ChemBase ID: 254809
• Molecular Formular: C10H10N2O5S
• Molecular Mass: 270.2618
• Monoisotopic Mass: 270.03104243
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)C2)cc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C10H10N2O5S/c13-9-4-6-3-7(1-2-8(6)12-9)18(16,17)11-5-10(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)
• InChIKey: ACJCRPVHBHOVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863382
• PubChem SID: 164310719
• PubChem CID: 42254275

CALCULATED PROPERTIES

• Log P: -0.62025964
• Molar Refractivity: 62.7241 cm^3
• Polarizability: 24.151793 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.7531655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.30157
• LogD (pH = 7.4): -4.1184297

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.425

Product Information

• Purity: 95%