S579-0411 Screening compound: 2-[2-oxo-1-(propan-2-yl)-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl]acetic acid

S579-0411 Screening compound: 2-[2-oxo-1-(propan-2-yl)-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl]acetic acid
S579-0411 Screening compound: 2-[2-oxo-1-(propan-2-yl)-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0411
2-[2-oxo-1-(propan-2-yl)-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl]acetic acid

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

S579-0411

Molecular Formula

C13H19NO3 (C13 H19 NO3)

Compound Name

2-[2-oxo-1-(propan-2-yl)-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl]acetic acid

IUPAC name

2-[2-oxo-1-(propan-2-yl)-245677a-hexahydro-1H-indol-3-yl]acetic acid

SMILES

CC(C)N(C(CCCC1)C1=C1CC(O)=O)C1=O

InChI

InChI=1S/C13H19NO3/c1-8(2)14-11-6-4-3-5-9(11)10(13(14)17)7-12(15)16/h8,11H,3-7H2,1-2H3,(H,15,16)/t11-/m1/s1

InChI Key

LWYFLMQBGVMTHA-LLVKDONJSA-N

MDL Number (MFCD)

MFCD28897714

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

237.3

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.462

Distribution Coefficient, logD

-1.987

Water Solubility, LogSw

-1.34

Polar Surface Area

44.629

Acid Dissociation Constant (pKa)

3.95

Base Dissociation Constant (pKb)

-2.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

69.23

S579-0411 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 S579-0411 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0411?
Check Price and Availability of S579-0411, 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 S579-0411 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0411
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0411
  • 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 S579-0411 available by request