Y040-9981 Screening compound: 2-(6-chloro-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

Y040-9981 Screening compound: 2-(6-chloro-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
Y040-9981 Screening compound: 2-(6-chloro-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-9981
2-(6-chloro-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

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

Y040-9981

Molecular Formula

C21H21ClN2O3 (C21 H21 ClN2 O3)

Compound Name

2-(6-chloro-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

IUPAC name

2-(6-chloro-1H-indol-1-yl)-1-(67-dimethoxy-1234-tetrahydroisoquinolin-2-yl)ethan-1-one

SMILES

COc1cc(CCN(C2)C(Cn(cc3)c4c3ccc(Cl)c4)=O)c2cc1OC

InChI

InChI=1S/C21H21ClN2O3/c1-26-19-9-15-6-8-24(12-16(15)10-20(19)27-2)21(25)13-23-7-5-14-3-4-17(22)11-18(14)23/h3-5,7,9-11H,6,8,12-13H2,1-2H3

InChI Key

MOTFLGZRHOKGLA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12213587

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.86

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.757

Distribution Coefficient, logD

3.757

Water Solubility, LogSw

-4.22

Polar Surface Area

33.393

Acid Dissociation Constant (pKa)

22.02

Base Dissociation Constant (pKb)

-0.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

Y040-9981 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with Y040-9981 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-9981?
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What is the minimum amount of Y040-9981 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-9981
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-9981
  • 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 Y040-9981 available by request