5471-0013 Screening compound: 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanoic acid

5471-0013 Screening compound: 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanoic acid
5471-0013 Screening compound: 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5471-0013
2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanoic 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

5471-0013

Molecular Formula

C11H9NO4 (C11 H9 NO4)

Compound Name

2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanoic acid

IUPAC name

2-(23-dioxo-23-dihydro-1H-indol-1-yl)propanoic acid

SMILES

CC(C(O)=O)N(c(cccc1)c1C1=O)C1=O

InChI

InChI=1S/C11H9NO4/c1-6(11(15)16)12-8-5-3-2-4-7(8)9(13)10(12)14/h2-6H,1H3,(H,15,16)/t6-/m0/s1

InChI Key

KVQDSRQQVCBAEW-LURJTMIESA-N

MDL Number (MFCD)

MFCD03487832

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

219.2

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.139

Distribution Coefficient, logD

-3.648

Water Solubility, LogSw

-2.14

Polar Surface Area

56.874

Acid Dissociation Constant (pKa)

3.61

Base Dissociation Constant (pKb)

-2.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

5471-0013 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Fragments Library (11262 compounds)

STING Agonist Library (5895 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Cancer
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 5471-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5471-0013?
Check Price and Availability of 5471-0013, 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 5471-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5471-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5471-0013
  • 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 5471-0013 available by request