3541-0937 Screening compound: ethyl 1-ethyl-2-methyl-5-(4-nitrobenzoyloxy)-1H-indole-3-carboxylate

3541-0937 Screening compound: ethyl 1-ethyl-2-methyl-5-(4-nitrobenzoyloxy)-1H-indole-3-carboxylate
3541-0937 Screening compound: ethyl 1-ethyl-2-methyl-5-(4-nitrobenzoyloxy)-1H-indole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3541-0937
ethyl 1-ethyl-2-methyl-5-(4-nitrobenzoyloxy)-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

3541-0937

Molecular Formula

C21H20N2O6 (C21 H20 N2 O6)

Compound Name

ethyl 1-ethyl-2-methyl-5-(4-nitrobenzoyloxy)-1H-indole-3-carboxylate

IUPAC name

ethyl 1-ethyl-2-methyl-5-(4-nitrobenzoyloxy)-1H-indole-3-carboxylate

SMILES

CCn1c(ccc(OC(c(cc2)ccc2[N+]([O-])=O)=O)c2)c2c(C(OCC)=O)c1C

InChI

InChI=1S/C21H20N2O6/c1-4-22-13(3)19(21(25)28-5-2)17-12-16(10-11-18(17)22)29-20(24)14-6-8-15(9-7-14)23(26)27/h6-12H,4-5H2,1-3H3

InChI Key

LBDVFICHPJWDIZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01948690

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.4

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.365

Distribution Coefficient, logD

4.365

Water Solubility, LogSw

-4.55

Polar Surface Area

75.948

Acid Dissociation Constant (pKa)

28.42

Base Dissociation Constant (pKb)

-1.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

3541-0937 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3541-0937 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3541-0937?
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What is the minimum amount of 3541-0937 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3541-0937
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3541-0937
  • 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 3541-0937 available by request