4086-3460 Screening compound: (2E)-N-(5-chloro-2-methylphenyl)-3-{1-[(2-chlorophenyl)methyl]-2-methyl-1H-indol-3-yl}-2-cyanoprop-2-enamide

4086-3460 Screening compound: (2E)-N-(5-chloro-2-methylphenyl)-3-{1-[(2-chlorophenyl)methyl]-2-methyl-1H-indol-3-yl}-2-cyanoprop-2-enamide
4086-3460 Screening compound: (2E)-N-(5-chloro-2-methylphenyl)-3-{1-[(2-chlorophenyl)methyl]-2-methyl-1H-indol-3-yl}-2-cyanoprop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4086-3460
(2E)-N-(5-chloro-2-methylphenyl)-3-{1-[(2-chlorophenyl)methyl]-2-methyl-1H-indol-3-yl}-2-cyanoprop-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

4086-3460

Molecular Formula

C27H21Cl2N3O (C27 H21 Cl2 N3 O)

Compound Name

(2E)-N-(5-chloro-2-methylphenyl)-3-{1-[(2-chlorophenyl)methyl]-2-methyl-1H-indol-3-yl}-2-cyanoprop-2-enamide

IUPAC name

(2E)-N-(5-chloro-2-methylphenyl)-3-{1-[(2-chlorophenyl)methyl]-2-methyl-1H-indol-3-yl}-2-cyanoprop-2-enamide

SMILES

Cc1c(/C=C(/C(Nc2c(C)ccc(Cl)c2)=O)\C#N)c(cccc2)c2n1Cc(cccc1)c1Cl

InChI

InChI=1S/C27H21Cl2N3O/c1-17-11-12-21(28)14-25(17)31-27(33)20(15-30)13-23-18(2)32(26-10-6-4-8-22(23)26)16-19-7-3-5-9-24(19)29/h3-14H,16H2,1-2H3,(H,31,33)

InChI Key

KUSCFYFTBHXZEZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02932239

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.39

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.877

Distribution Coefficient, logD

6.800

Water Solubility, LogSw

-6.28

Polar Surface Area

40.889

Acid Dissociation Constant (pKa)

8.11

Base Dissociation Constant (pKb)

-1.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

4086-3460 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4086-3460 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4086-3460?
Check Price and Availability of 4086-3460, 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 4086-3460 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4086-3460
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4086-3460
  • 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 4086-3460 available by request