4681-2889 Screening compound: 5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

4681-2889 Screening compound: 5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
4681-2889 Screening compound: 5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4681-2889
5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

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

4681-2889

Molecular Formula

C24H21N3O6 (C24 H21 N3 O6)

Compound Name

5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

IUPAC name

5-({1-[2-(2H-13-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-13-dimethyl-13-diazinane-246-trione

SMILES

CN(C(C(C(N1C)=O)=Cc2cn(CCOc(cc3)cc4c3OCO4)c3c2cccc3)=O)C1=O

InChI

InChI=1S/C24H21N3O6/c1-25-22(28)18(23(29)26(2)24(25)30)11-15-13-27(19-6-4-3-5-17(15)19)9-10-31-16-7-8-20-21(12-16)33-14-32-20/h3-8,11-13H,9-10,14H2,1-2H3

InChI Key

CEHROWRVHOQOCJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03214405

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.193

Distribution Coefficient, logD

3.193

Water Solubility, LogSw

-3.28

Polar Surface Area

71.369

Acid Dissociation Constant (pKa)

28.32

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

4681-2889 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 4681-2889 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4681-2889?
Check Price and Availability of 4681-2889, 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 4681-2889 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4681-2889
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4681-2889
  • 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 4681-2889 available by request