4749-0078 Screening compound: (5E)-5-[(5-bromo-1H-indol-3-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

4749-0078 Screening compound: (5E)-5-[(5-bromo-1H-indol-3-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
4749-0078 Screening compound: (5E)-5-[(5-bromo-1H-indol-3-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4749-0078
(5E)-5-[(5-bromo-1H-indol-3-yl)methylidene]-1-(4-ethoxyphenyl)-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

4749-0078

Molecular Formula

C21H16BrN3O4 (C21 H16 BrN3 O4)

Compound Name

(5E)-5-[(5-bromo-1H-indol-3-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-5-[(5-bromo-1H-indol-3-yl)methylidene]-1-(4-ethoxyphenyl)-13-diazinane-246-trione

SMILES

CCOc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c2c[nH]c(cc3)c2cc3Br)=O)C1=O

InChI

InChI=1S/C21H16BrN3O4/c1-2-29-15-6-4-14(5-7-15)25-20(27)17(19(26)24-21(25)28)9-12-11-23-18-8-3-13(22)10-16(12)18/h3-11,23H,2H2,1H3,(H,24,26,28)

InChI Key

RJSBXFKPQBLEJF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04023587

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.28

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.577

Distribution Coefficient, logD

3.005

Water Solubility, LogSw

-3.73

Polar Surface Area

70.385

Acid Dissociation Constant (pKa)

6.96

Base Dissociation Constant (pKb)

-3.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

References: we are preparing a list of scientific research reports with 4749-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4749-0078?
Check Price and Availability of 4749-0078, 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 4749-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4749-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4749-0078
  • 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 4749-0078 available by request