0080-0019 Screening compound: 2-(5-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile

0080-0019 Screening compound: 2-(5-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile
0080-0019 Screening compound: 2-(5-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 0080-0019
2-(5-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile

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

0080-0019

Molecular Formula

C13H14N2O2 (C13 H14 N2 O2)

Compound Name

2-(5-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile

IUPAC name

2-(5-methoxy-13-dimethyl-2-oxo-23-dihydro-1H-indol-3-yl)acetonitrile

SMILES

CC(CC#N)(c(cc(cc1)OC)c1N1C)C1=O

InChI

InChI=1S/C13H14N2O2/c1-13(6-7-14)10-8-9(17-3)4-5-11(10)15(2)12(13)16/h4-5,8H,6H2,1-3H3/t13-/m0/s1

InChI Key

KCTADLCDIAPGCN-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD00227065

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

230.27

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.424

Distribution Coefficient, logD

1.424

Water Solubility, LogSw

-2.08

Polar Surface Area

40.780

Acid Dissociation Constant (pKa)

21.32

Base Dissociation Constant (pKb)

-3.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

0080-0019 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

CNS MPO Library (28609 compounds)

Cardiovascular Library (22201 compounds)

Fragments Library (11262 compounds)

Soluble Diversity Library (15920 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Cardiovascular
Agro:
  • Agro
Structure:
  • Fragments

References: we are preparing a list of scientific research reports with 0080-0019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0080-0019?
Check Price and Availability of 0080-0019, 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 0080-0019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0080-0019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0080-0019
  • 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 0080-0019 available by request