8004-3005 Screening compound: ethyl 5-methoxy-4-(4-methoxybenzenesulfonyl)-1,2-dimethyl-1H-indole-3-carboxylate

8004-3005 Screening compound: ethyl 5-methoxy-4-(4-methoxybenzenesulfonyl)-1,2-dimethyl-1H-indole-3-carboxylate
8004-3005 Screening compound: ethyl 5-methoxy-4-(4-methoxybenzenesulfonyl)-1,2-dimethyl-1H-indole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-3005
ethyl 5-methoxy-4-(4-methoxybenzenesulfonyl)-1,2-dimethyl-1H-indole-3-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

8004-3005

Molecular Formula

C21H23NO6S (C21 H23 NO6 S)

Compound Name

ethyl 5-methoxy-4-(4-methoxybenzenesulfonyl)-1,2-dimethyl-1H-indole-3-carboxylate

IUPAC name

ethyl 5-methoxy-4-(4-methoxybenzenesulfonyl)-12-dimethyl-1H-indole-3-carboxylate

SMILES

CCOC(c1c(C)n(C)c(cc2)c1c(S(c(cc1)ccc1OC)(=O)=O)c2OC)=O

InChI

InChI=1S/C21H23NO6S/c1-6-28-21(23)18-13(2)22(3)16-11-12-17(27-5)20(19(16)18)29(24,25)15-9-7-14(26-4)8-10-15/h7-12H,6H2,1-5H3

InChI Key

DFVZLEIGCNOIKK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00347125

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.249

Distribution Coefficient, logD

3.249

Water Solubility, LogSw

-3.83

Polar Surface Area

67.949

Acid Dissociation Constant (pKa)

29.90

Base Dissociation Constant (pKb)

-2.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

8004-3005 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiviral Library (67538 compounds)

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

Neuropeptide S Library (2850 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Digestive system
  • Nervous system
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8004-3005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-3005?
Check Price and Availability of 8004-3005, 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 8004-3005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-3005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-3005
  • 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 8004-3005 available by request