C281-0022 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-1-yl)ethyl]prop-2-enamide

C281-0022 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-1-yl)ethyl]prop-2-enamide
C281-0022 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-1-yl)ethyl]prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C281-0022
(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-1-yl)ethyl]prop-2-enamide

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

C281-0022

Molecular Formula

C20H18N2O3 (C20 H18 N2 O3)

Compound Name

(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-1-yl)ethyl]prop-2-enamide

IUPAC name

(2E)-3-(2H-13-benzodioxol-5-yl)-N-[2-(1H-indol-1-yl)ethyl]prop-2-enamide

SMILES

O=C(/C=C/c(cc1)cc2c1OCO2)NCCn(cc1)c2c1cccc2

InChI

InChI=1S/C20H18N2O3/c23-20(8-6-15-5-7-18-19(13-15)25-14-24-18)21-10-12-22-11-9-16-3-1-2-4-17(16)22/h1-9,11,13H,10,12,14H2,(H,21,23)

InChI Key

ZLUMQFMYHDDFCI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04463303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.175

Distribution Coefficient, logD

4.175

Water Solubility, LogSw

-4.10

Polar Surface Area

43.484

Acid Dissociation Constant (pKa)

14.33

Base Dissociation Constant (pKb)

0.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

C281-0022 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C281-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C281-0022?
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What is the minimum amount of C281-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C281-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C281-0022
  • 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 C281-0022 available by request