1-[(4-methoxyphenyl)methyl]-5-{[(2S)-2-[(pyridin-3-yloxy)methyl]pyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 154011
• Molecular Formular: C26H25N3O6S
• Molecular Mass: 507.5582
• Monoisotopic Mass: 507.14640654
• SMILES: COc1ccc(cc1)CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)C(=O)c2c1ccc(c2)S(=O)(=O)N1CCC[C@H]1COc1cccnc1
• InChI: InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
• InChIKey: XDHJBIYJRNFDKS-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-5-{[(2S)-2-[(pyridin-3-yloxy)methyl]pyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-5-[(2S)-2-[(pyridin-3-yloxy)methyl]pyrrolidin-1-ylsulfonyl]indole-2,3-dione
• Synonyms: 1-(4-Methyoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione; 1-(4-Methoxybenzyl)-5-[2-(pyridin-3-yl-oxymethyl)pyrrolidine-1-sulfonyl]-1H-indole-2,3-dione; NSCI

Database IDs

• CAS Number: 872254-32-5
• PubChem SID: 162248150; 24897488
• PubChem CID: 11591540

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.2586048
• LogD (pH = 7.4): 2.3267748
• Log P: 2.3277361
• Molar Refractivity: 132.2245 cm^3
• Polarizability: 51.648808 Å^3
• Polar Surface Area: 106.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL; H2O: insoluble
• Apperance: solid

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... CASP1(834), CASP3(836), CASP6(839), CASP7(840), SUMO1(7341)

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C26H25N3O6S

DETAILS

Sigma Aldrich - N1413

Biochem/physiol Actions
NSCI is a nonpeptide caspase 3 selective inhibitor.