4681-3879 Screening compound: 1-[2-(4-tert-butylphenoxy)ethyl]-3-(pyrrolidine-1-carbothioyl)-1H-indole

4681-3879 Screening compound: 1-[2-(4-tert-butylphenoxy)ethyl]-3-(pyrrolidine-1-carbothioyl)-1H-indole
4681-3879 Screening compound: 1-[2-(4-tert-butylphenoxy)ethyl]-3-(pyrrolidine-1-carbothioyl)-1H-indole alternative view

Chemical Structure Depiction of ChemDiv screening compound 4681-3879
1-[2-(4-tert-butylphenoxy)ethyl]-3-(pyrrolidine-1-carbothioyl)-1H-indole

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

4681-3879

Molecular Formula

C25H30N2OS (C25 H30 N2 OS)

Compound Name

1-[2-(4-tert-butylphenoxy)ethyl]-3-(pyrrolidine-1-carbothioyl)-1H-indole

IUPAC name

1-[2-(4-tert-butylphenoxy)ethyl]-3-(pyrrolidine-1-carbothioyl)-1H-indole

SMILES

CC(C)(C)c(cc1)ccc1OCCn1c(cccc2)c2c(C(N2CCCC2)=S)c1

InChI

InChI=1S/C25H30N2OS/c1-25(2,3)19-10-12-20(13-11-19)28-17-16-27-18-22(21-8-4-5-9-23(21)27)24(29)26-14-6-7-15-26/h4-5,8-13,18H,6-7,14-17H2,1-3H3

InChI Key

MRNJGGZBEJJOPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03214648

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.59

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.757

Distribution Coefficient, logD

6.757

Water Solubility, LogSw

-5.90

Polar Surface Area

11.681

Acid Dissociation Constant (pKa)

28.16

Base Dissociation Constant (pKb)

12.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

4681-3879 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 4681-3879 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4681-3879?
Check Price and Availability of 4681-3879, 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 4681-3879 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4681-3879
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4681-3879
  • 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 4681-3879 available by request