E587-0114 Screening compound: 2-({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}sulfanyl)-N-(2,4,6-trimethylphenyl)acetamide

E587-0114 Screening compound: 2-({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}sulfanyl)-N-(2,4,6-trimethylphenyl)acetamide
E587-0114 Screening compound: 2-({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}sulfanyl)-N-(2,4,6-trimethylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E587-0114
2-({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}sulfanyl)-N-(2,4,6-trimethylphenyl)acetamide

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

E587-0114

Molecular Formula

C25H29N3O2S (C25 H29 N3 O2 S)

Compound Name

2-({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}sulfanyl)-N-(2,4,6-trimethylphenyl)acetamide

IUPAC name

2-({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}sulfanyl)-N-(246-trimethylphenyl)acetamide

SMILES

Cc(cc1C)cc(C)c1NC(CSc1cn(CC(N2CCCC2)=O)c2c1cccc2)=O

InChI

InChI=1S/C25H29N3O2S/c1-17-12-18(2)25(19(3)13-17)26-23(29)16-31-22-14-28(21-9-5-4-8-20(21)22)15-24(30)27-10-6-7-11-27/h4-5,8-9,12-14H,6-7,10-11,15-16H2,1-3H3,(H,26,29)

InChI Key

WPTKBDPDTZTWQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05964457

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.828

Distribution Coefficient, logD

3.828

Water Solubility, LogSw

-3.71

Polar Surface Area

40.211

Acid Dissociation Constant (pKa)

12.07

Base Dissociation Constant (pKb)

0.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

E587-0114 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E587-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E587-0114?
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What is the minimum amount of E587-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E587-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E587-0114
  • 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 E587-0114 available by request