E587-0179 Screening compound: 1-(pyrrolidin-1-yl)-2-[3-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H-indol-1-yl]ethan-1-one

E587-0179 Screening compound: 1-(pyrrolidin-1-yl)-2-[3-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H-indol-1-yl]ethan-1-one
E587-0179 Screening compound: 1-(pyrrolidin-1-yl)-2-[3-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H-indol-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E587-0179
1-(pyrrolidin-1-yl)-2-[3-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H-indol-1-yl]ethan-1-one

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

E587-0179

Molecular Formula

C22H21F3N2OS (C22 H21 F3 N2 OS)

Compound Name

1-(pyrrolidin-1-yl)-2-[3-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H-indol-1-yl]ethan-1-one

IUPAC name

1-(pyrrolidin-1-yl)-2-[3-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H-indol-1-yl]ethan-1-one

SMILES

O=C(Cn1c(cccc2)c2c(SCc2ccc(C(F)(F)F)cc2)c1)N1CCCC1

InChI

InChI=1S/C22H21F3N2OS/c23-22(24,25)17-9-7-16(8-10-17)15-29-20-13-27(19-6-2-1-5-18(19)20)14-21(28)26-11-3-4-12-26/h1-2,5-10,13H,3-4,11-12,14-15H2

InChI Key

QQDCSWFEYHCBBL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05964521

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.48

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.512

Distribution Coefficient, logD

4.512

Water Solubility, LogSw

-4.22

Polar Surface Area

18.457

Acid Dissociation Constant (pKa)

23.10

Base Dissociation Constant (pKb)

-0.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

E587-0179 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS targets activity set (6557 compounds)

Human Kinases Annotated Library (2415 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 E587-0179 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E587-0179?
Check Price and Availability of E587-0179, 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 E587-0179 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E587-0179
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E587-0179
  • 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 E587-0179 available by request