E587-0649 Screening compound: 2-({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N,N-diethylacetamide

E587-0649 Screening compound: 2-({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N,N-diethylacetamide
E587-0649 Screening compound: 2-({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N,N-diethylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E587-0649
2-({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N,N-diethylacetamide

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

E587-0649

Molecular Formula

C22H31N3O3S (C22 H31 N3 O3 S)

Compound Name

2-({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N,N-diethylacetamide

IUPAC name

2-({1-[2-(26-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-NN-diethylacetamide

SMILES

CCN(CC)C(CSc1cn(CC(N2CC(C)OC(C)C2)=O)c2c1cccc2)=O

InChI

InChI=1S/C22H31N3O3S/c1-5-23(6-2)22(27)15-29-20-13-24(19-10-8-7-9-18(19)20)14-21(26)25-11-16(3)28-17(4)12-25/h7-10,13,16-17H,5-6,11-12,14-15H2,1-4H3

InChI Key

XMKAHHSAOWAKJU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05964903

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.057

Distribution Coefficient, logD

2.057

Water Solubility, LogSw

-2.28

Polar Surface Area

40.700

Acid Dissociation Constant (pKa)

23.10

Base Dissociation Constant (pKb)

0.91

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

54.50

E587-0649 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 E587-0649 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E587-0649?
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What is the minimum amount of E587-0649 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E587-0649
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E587-0649
  • 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 E587-0649 available by request