3681-2990 Screening compound: (2E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]prop-2-enamide

3681-2990 Screening compound: (2E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]prop-2-enamide
3681-2990 Screening compound: (2E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-2990
(2E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]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

3681-2990

Molecular Formula

C25H17ClN4O5S (C25 H17 ClN4 O5 S)

Compound Name

(2E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]prop-2-enamide

IUPAC name

(2E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]prop-2-enamide

SMILES

Cc(cc1)ccc1S(n1c(cccc2)c2c(/C=C(/C(Nc(cc(cc2)[N+]([O-])=O)c2Cl)=O)\C#N)c1)(=O)=O

InChI

InChI=1S/C25H17ClN4O5S/c1-16-6-9-20(10-7-16)36(34,35)29-15-18(21-4-2-3-5-24(21)29)12-17(14-27)25(31)28-23-13-19(30(32)33)8-11-22(23)26/h2-13,15H,1H3,(H,28,31)

InChI Key

KZESFQZYNGPCAA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02609283

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.95

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.422

Distribution Coefficient, logD

3.019

Water Solubility, LogSw

-6.05

Polar Surface Area

102.062

Acid Dissociation Constant (pKa)

5.00

Base Dissociation Constant (pKb)

-2.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

3681-2990 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 3681-2990 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-2990?
Check Price and Availability of 3681-2990, 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 3681-2990 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-2990
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-2990
  • 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 3681-2990 available by request