E587-0044 Screening compound: N,N-diethyl-2-{3-[({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}acetamide

E587-0044 Screening compound: N,N-diethyl-2-{3-[({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}acetamide
E587-0044 Screening compound: N,N-diethyl-2-{3-[({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E587-0044
N,N-diethyl-2-{3-[({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}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

E587-0044

Molecular Formula

C23H24F3N3O3S (C23 H24 F3 N3 O3 S)

Compound Name

N,N-diethyl-2-{3-[({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}acetamide

IUPAC name

NN-diethyl-2-{3-[({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}acetamide

SMILES

CCN(CC)C(Cn1c(cccc2)c2c(SCC(Nc(cc2)ccc2OC(F)(F)F)=O)c1)=O

InChI

InChI=1S/C23H24F3N3O3S/c1-3-28(4-2)22(31)14-29-13-20(18-7-5-6-8-19(18)29)33-15-21(30)27-16-9-11-17(12-10-16)32-23(24,25)26/h5-13H,3-4,14-15H2,1-2H3,(H,27,30)

InChI Key

ZCNQXVCDILRXEV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05964387

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.606

Distribution Coefficient, logD

4.606

Water Solubility, LogSw

-4.09

Polar Surface Area

46.461

Acid Dissociation Constant (pKa)

12.34

Base Dissociation Constant (pKb)

2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

E587-0044 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 E587-0044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E587-0044?
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What is the minimum amount of E587-0044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E587-0044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E587-0044
  • 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 E587-0044 available by request