8004-3010 Screening compound: ethyl 6-bromo-2-(2-cyano-2,2-diphenylethyl)-5-methoxy-1-methyl-1H-indole-3-carboxylate

8004-3010 Screening compound: ethyl 6-bromo-2-(2-cyano-2,2-diphenylethyl)-5-methoxy-1-methyl-1H-indole-3-carboxylate
8004-3010 Screening compound: ethyl 6-bromo-2-(2-cyano-2,2-diphenylethyl)-5-methoxy-1-methyl-1H-indole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-3010
ethyl 6-bromo-2-(2-cyano-2,2-diphenylethyl)-5-methoxy-1-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

8004-3010

Molecular Formula

C28H25BrN2O3 (C28 H25 BrN2 O3)

Compound Name

ethyl 6-bromo-2-(2-cyano-2,2-diphenylethyl)-5-methoxy-1-methyl-1H-indole-3-carboxylate

IUPAC name

ethyl 6-bromo-2-(2-cyano-22-diphenylethyl)-5-methoxy-1-methyl-1H-indole-3-carboxylate

SMILES

CCOC(c(c1c2)c(CC(c3ccccc3)(c3ccccc3)C#N)n(C)c1cc(Br)c2OC)=O

InChI

InChI=1S/C28H25BrN2O3/c1-4-34-27(32)26-21-15-25(33-3)22(29)16-23(21)31(2)24(26)17-28(18-30,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16H,4,17H2,1-3H3

InChI Key

SPHQOXBEMAUMMY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00329031

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.167

Distribution Coefficient, logD

6.167

Water Solubility, LogSw

-5.66

Polar Surface Area

46.928

Acid Dissociation Constant (pKa)

22.51

Base Dissociation Constant (pKb)

-2.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.43

8004-3010 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8004-3010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-3010?
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What is the minimum amount of 8004-3010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-3010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-3010
  • 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 8004-3010 available by request