4546-0081 Screening compound: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-{[(4-methylphenyl)sulfanyl]methyl}-1H-indole-3-carboxylate

4546-0081 Screening compound: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-{[(4-methylphenyl)sulfanyl]methyl}-1H-indole-3-carboxylate
4546-0081 Screening compound: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-{[(4-methylphenyl)sulfanyl]methyl}-1H-indole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4546-0081
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-{[(4-methylphenyl)sulfanyl]methyl}-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

4546-0081

Molecular Formula

C23H27BrN2O3S (C23 H27 BrN2 O3 S)

Compound Name

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-{[(4-methylphenyl)sulfanyl]methyl}-1H-indole-3-carboxylate

IUPAC name

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-{[(4-methylphenyl)sulfanyl]methyl}-1H-indole-3-carboxylate

SMILES

CCOC(c(c1c2CN(C)C)c(CSc3ccc(C)cc3)n(C)c1cc(Br)c2O)=O

InChI

InChI=1S/C23H27BrN2O3S/c1-6-29-23(28)21-19(13-30-15-9-7-14(2)8-10-15)26(5)18-11-17(24)22(27)16(20(18)21)12-25(3)4/h7-11,27H,6,12-13H2,1-5H3

InChI Key

VLSGAOYACVQQIC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00335249

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

491.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.167

Distribution Coefficient, logD

3.704

Water Solubility, LogSw

-5.12

Polar Surface Area

41.879

Acid Dissociation Constant (pKa)

9.39

Base Dissociation Constant (pKb)

8.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

4546-0081 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4546-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4546-0081?
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What is the minimum amount of 4546-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4546-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4546-0081
  • 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 4546-0081 available by request