[1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 1-methyl-1H-indole-3-carboxylate

• ChemBase ID: 127608
• Molecular Formular: C19H27N3O4S
• Molecular Mass: 393.50038
• Monoisotopic Mass: 393.17222736
• SMILES: c12ccccc1c(cn2C)C(=O)OCC1CCN(CC1)CCNS(=O)(=O)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)OCC1CCN(CC1)CCNS(=O)(=O)C
• InChI: InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
• InChIKey: MOZPSIXKYJUTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 1-methyl-1H-indole-3-carboxylate
• IUPAC Traditional name: [1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 1-methylindole-3-carboxylate
• Synonyms: 1-[2-[(Methylsulfonyl)-amino]ethyl]-4-piperidinyl]methyl 1-methyl-1H-indole-3-carboxylate; GR 113808; GR-113,808

Database IDs

• CAS Number: 144625-51-4
• MDL Number: MFCD00912901
• PubChem SID: 24278311; 162221926
• PubChem CID: 119376
• Wikipedia Title: GR-113,808

CALCULATED PROPERTIES

• Acid pKa: 11.348595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9321994
• LogD (pH = 7.4): 0.7881237
• Log P: 1.3034693
• Molar Refractivity: 105.3302 cm^3
• Polarizability: 42.563324 Å^3
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: white to light pink solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... HTR4(3360)rat ... Htr3a(79246), Htr4(25324)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H27N3O4S

DETAILS

Sigma Aldrich - G5918

Biochem/physiol Actions
GR 113808 is a 5-HT4 serotonin receptor antagonist.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline