8015-5045 Screening compound: 2-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

8015-5045 Screening compound: 2-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
8015-5045 Screening compound: 2-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-5045
2-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic 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

8015-5045

Molecular Formula

C21H15F3N2O5 (C21 H15 F3 N2 O5)

Compound Name

2-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

IUPAC name

2-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-13-dioxo-23-dihydro-1H-isoindole-5-carboxylic acid

SMILES

Cc1c(CCN(C(c(cc2)c3cc2C(O)=O)=O)C3=O)c(cc(cc2)OC(F)(F)F)c2[nH]1

InChI

InChI=1S/C21H15F3N2O5/c1-10-13(15-9-12(31-21(22,23)24)3-5-17(15)25-10)6-7-26-18(27)14-4-2-11(20(29)30)8-16(14)19(26)28/h2-5,8-9,25H,6-7H2,1H3,(H,29,30)

InChI Key

NURVCEGCALPSSP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04061873

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.825

Distribution Coefficient, logD

0.847

Water Solubility, LogSw

-4.48

Polar Surface Area

73.741

Acid Dissociation Constant (pKa)

3.42

Base Dissociation Constant (pKb)

-3.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

8015-5045 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8015-5045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-5045?
Check Price and Availability of 8015-5045, 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 8015-5045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-5045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-5045
  • 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 8015-5045 available by request