4-[5-(dimethylsulfamoyl)-2,3-dihydro-1H-indol-1-yl]-4-oxobutanoic acid

• ChemBase ID: 12335
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: C(=O)(CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)N(C)C)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H18N2O5S/c1-15(2)22(20,21)11-3-4-12-10(9-11)7-8-16(12)13(17)5-6-14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)
• InChIKey: WMNHIJYUHUMZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(dimethylsulfamoyl)-2,3-dihydro-1H-indol-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
• Synonyms: 4-{5-[(Dimethylamino)sulfonyl]-2,3-dihydro-1H-indol-1-yl}-4-oxobutanoic acid; 4-{5-[Dimethylamino)sulphonyl]-2,3-dihydro-1H-indol-1-yl}-4-oxobutanoic acid

Database IDs

• CAS Number: 393795-65-8
• MDL Number: MFCD00214481
• PubChem SID: 160975642
• PubChem CID: 2761122

CALCULATED PROPERTIES

• Acid pKa: 3.4506311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0459268
• LogD (pH = 7.4): -3.396394
• Log P: -0.0068435934
• Molar Refractivity: 80.1911 cm^3
• Polarizability: 31.429539 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-200°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false