5954-0088 Screening compound: N~1~-(4-ethylphenyl)-2-[2-oxobenzo[cd]indol-1(2H)-yl]acetamide

5954-0088 Screening compound: N~1~-(4-ethylphenyl)-2-[2-oxobenzo[cd]indol-1(2H)-yl]acetamide
5954-0088 Screening compound: N~1~-(4-ethylphenyl)-2-[2-oxobenzo[cd]indol-1(2H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5954-0088
N~1~-(4-ethylphenyl)-2-[2-oxobenzo[cd]indol-1(2H)-yl]acetamide

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

5954-0088

Molecular Formula

C21H18N2O2 (C21 H18 N2 O2)

Compound Name

N~1~-(4-ethylphenyl)-2-[2-oxobenzo[cd]indol-1(2H)-yl]acetamide

IUPAC name

N-(4-ethylphenyl)-2-{3-oxo-2-azatricyclo[6.3.1.0^{412}]dodeca-1(12)46810-pentaen-2-yl}acetamide

SMILES

CCc(cc1)ccc1NC(CN(c1c(c2ccc3)c3ccc1)C2=O)=O

InChI

InChI=1S/C21H18N2O2/c1-2-14-9-11-16(12-10-14)22-19(24)13-23-18-8-4-6-15-5-3-7-17(20(15)18)21(23)25/h3-12H,2,13H2,1H3,(H,22,24)

InChI Key

ZAMDFLSYKMEBDA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03986130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.455

Distribution Coefficient, logD

4.455

Water Solubility, LogSw

-4.75

Polar Surface Area

38.585

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

1.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

5954-0088 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 5954-0088 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5954-0088?
Check Price and Availability of 5954-0088, 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 5954-0088 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5954-0088
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5954-0088
  • 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 5954-0088 available by request