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

• ChemBase ID: 35060
• Molecular Formular: C18H18N2O5S
• Molecular Mass: 374.41092
• Monoisotopic Mass: 374.09364269
• SMILES: S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1cc2c(N(C(=O)C)CC2)cc1
• Canonical SMILES: OC(=O)C(c1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C
• InChI: InChI=1S/C18H18N2O5S/c1-12(21)20-10-9-14-11-15(7-8-16(14)20)26(24,25)19-17(18(22)23)13-5-3-2-4-6-13/h2-8,11,17,19H,9-10H2,1H3,(H,22,23)
• InChIKey: XDPBBCWFSQYXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027224
• PubChem SID: 160998367
• PubChem CID: 4294498

CALCULATED PROPERTIES

• Acid pKa: 3.0612087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0474594
• LogD (pH = 7.4): -2.1085079
• Log P: 1.3590304
• Molar Refractivity: 94.8436 cm^3
• Polarizability: 37.277153 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