4681-2888 Screening compound: 5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-diazinane-2,4,6-trione

4681-2888 Screening compound: 5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-diazinane-2,4,6-trione
4681-2888 Screening compound: 5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4681-2888
5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-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

4681-2888

Molecular Formula

C22H17N3O6 (C22 H17 N3 O6)

Compound Name

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

IUPAC name

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

SMILES

O=C(C(C(N1)=O)=Cc2cn(CCOc(cc3)cc4c3OCO4)c3c2cccc3)NC1=O

InChI

InChI=1S/C22H17N3O6/c26-20-16(21(27)24-22(28)23-20)9-13-11-25(17-4-2-1-3-15(13)17)7-8-29-14-5-6-18-19(10-14)31-12-30-18/h1-6,9-11H,7-8,12H2,(H2,23,24,26,27,28)

InChI Key

SUBNKBCWUDDWHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03145808

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.336

Distribution Coefficient, logD

1.701

Water Solubility, LogSw

-3.07

Polar Surface Area

88.887

Acid Dissociation Constant (pKa)

6.88

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

4681-2888 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4681-2888 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4681-2888?
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What is the minimum amount of 4681-2888 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4681-2888
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4681-2888
  • 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 4681-2888 available by request