S579-0217 Screening compound: N-benzyl-2-(1-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)acetamide

S579-0217 Screening compound: N-benzyl-2-(1-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)acetamide
S579-0217 Screening compound: N-benzyl-2-(1-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0217
N-benzyl-2-(1-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S579-0217

Molecular Formula

C18H22N2O2 (C18 H22 N2 O2)

Compound Name

N-benzyl-2-(1-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)acetamide

IUPAC name

N-benzyl-2-(1-methyl-2-oxo-245677a-hexahydro-1H-indol-3-yl)acetamide

SMILES

CN(C(CCCC1)C1=C1CC(NCc2ccccc2)=O)C1=O

InChI

InChI=1S/C18H22N2O2/c1-20-16-10-6-5-9-14(16)15(18(20)22)11-17(21)19-12-13-7-3-2-4-8-13/h2-4,7-8,16H,5-6,9-12H2,1H3,(H,19,21)/t16-/m1/s1

InChI Key

JXFTUUCSYDCISD-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD30462947

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

298.38

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.873

Distribution Coefficient, logD

1.873

Water Solubility, LogSw

-2.10

Polar Surface Area

40.490

Acid Dissociation Constant (pKa)

12.97

Base Dissociation Constant (pKb)

-1.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.44

S579-0217 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S579-0217 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0217?
Check Price and Availability of S579-0217, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S579-0217 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0217
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0217
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S579-0217 available by request