0068-0019 Screening compound: ethyl 5-(benzyloxy)-3-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-1H-indole-2-carboxylate

0068-0019 Screening compound: ethyl 5-(benzyloxy)-3-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-1H-indole-2-carboxylate
0068-0019 Screening compound: ethyl 5-(benzyloxy)-3-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-1H-indole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0068-0019
ethyl 5-(benzyloxy)-3-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-1H-indole-2-carboxylate

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

0068-0019

Molecular Formula

C29H26N2O5 (C29 H26 N2 O5)

Compound Name

ethyl 5-(benzyloxy)-3-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-1H-indole-2-carboxylate

IUPAC name

ethyl 5-(benzyloxy)-3-[3-(13-dioxo-23-dihydro-1H-isoindol-2-yl)propyl]-1H-indole-2-carboxylate

SMILES

CCOC(c1c(CCCN(C(c2c3cccc2)=O)C3=O)c(cc(cc2)OCc3ccccc3)c2[nH]1)=O

InChI

InChI=1S/C29H26N2O5/c1-2-35-29(34)26-21(13-8-16-31-27(32)22-11-6-7-12-23(22)28(31)33)24-17-20(14-15-25(24)30-26)36-18-19-9-4-3-5-10-19/h3-7,9-12,14-15,17,30H,2,8,13,16,18H2,1H3

InChI Key

NREYFAJEWQVHBC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00227051

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.892

Distribution Coefficient, logD

4.892

Water Solubility, LogSw

-4.89

Polar Surface Area

67.571

Acid Dissociation Constant (pKa)

15.67

Base Dissociation Constant (pKb)

-3.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.70

0068-0019 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 0068-0019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0068-0019?
Check Price and Availability of 0068-0019, 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 0068-0019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0068-0019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0068-0019
  • 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 0068-0019 available by request