8016-9076 Screening compound: 4-[1-(1H-indol-3-yl)-2-nitroethyl]benzonitrile

8016-9076 Screening compound: 4-[1-(1H-indol-3-yl)-2-nitroethyl]benzonitrile
8016-9076 Screening compound: 4-[1-(1H-indol-3-yl)-2-nitroethyl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9076
4-[1-(1H-indol-3-yl)-2-nitroethyl]benzonitrile

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

8016-9076

Molecular Formula

C17H13N3O2 (C17 H13 N3 O2)

Compound Name

4-[1-(1H-indol-3-yl)-2-nitroethyl]benzonitrile

IUPAC name

4-[1-(1H-indol-3-yl)-2-nitroethyl]benzonitrile

SMILES

N#Cc1ccc(C(C[N+]([O-])=O)c2c[nH]c3c2cccc3)cc1

InChI

InChI=1S/C17H13N3O2/c18-9-12-5-7-13(8-6-12)16(11-20(21)22)15-10-19-17-4-2-1-3-14(15)17/h1-8,10,16,19H,11H2/t16-/m1/s1

InChI Key

FOSRPTZGRLXXAU-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD05860197

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

291.31

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.162

Distribution Coefficient, logD

2.853

Water Solubility, LogSw

-3.23

Polar Surface Area

64.542

Acid Dissociation Constant (pKa)

7.39

Base Dissociation Constant (pKb)

-3.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.80

8016-9076 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

Antiparasite Library (23996 compounds)

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • Epigenetic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-9076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9076?
Check Price and Availability of 8016-9076, 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 8016-9076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9076
  • 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 8016-9076 available by request