S579-0105 Screening compound: 2-(2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-phenylacetamide

S579-0105 Screening compound: 2-(2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-phenylacetamide
S579-0105 Screening compound: 2-(2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0105
2-(2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-phenylacetamide

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

S579-0105

Molecular Formula

C16H18N2O2 (C16 H18 N2 O2)

Compound Name

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

IUPAC name

2-(2-oxo-245677a-hexahydro-1H-indol-3-yl)-N-phenylacetamide

SMILES

O=C(CC1=C(CCCC2)C2NC1=O)Nc1ccccc1

InChI

InChI=1S/C16H18N2O2/c19-15(17-11-6-2-1-3-7-11)10-13-12-8-4-5-9-14(12)18-16(13)20/h1-3,6-7,14H,4-5,8-10H2,(H,17,19)(H,18,20)/t14-/m1/s1

InChI Key

SHXTZBTZTAZFTA-CQSZACIVSA-N

MDL Number (MFCD)

MFCD32224952

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

270.33

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.935

Distribution Coefficient, logD

1.935

Water Solubility, LogSw

-2.31

Polar Surface Area

49.162

Acid Dissociation Constant (pKa)

12.49

Base Dissociation Constant (pKb)

1.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

S579-0105 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Antibacterial Compounds Library (13827 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
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with S579-0105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0105?
Check Price and Availability of S579-0105, 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 S579-0105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0105
  • 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 S579-0105 available by request