8013-3853 Screening compound: 6-bromo-N-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-2-oxo-2H-chromene-3-carboxamide

8013-3853 Screening compound: 6-bromo-N-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-2-oxo-2H-chromene-3-carboxamide
8013-3853 Screening compound: 6-bromo-N-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-2-oxo-2H-chromene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3853
6-bromo-N-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-2-oxo-2H-chromene-3-carboxamide

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

8013-3853

Molecular Formula

C22H16BrF3N2O4 (C22 H16 BrF3 N2 O4)

Compound Name

6-bromo-N-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-2-oxo-2H-chromene-3-carboxamide

IUPAC name

6-bromo-N-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-2-oxo-2H-chromene-3-carboxamide

SMILES

Cc1c(CCNC(C2=Cc(cc(cc3)Br)c3OC2=O)=O)c(cc(cc2)OC(F)(F)F)c2[nH]1

InChI

InChI=1S/C22H16BrF3N2O4/c1-11-15(16-10-14(32-22(24,25)26)3-4-18(16)28-11)6-7-27-20(29)17-9-12-8-13(23)2-5-19(12)31-21(17)30/h2-5,8-10,28H,6-7H2,1H3,(H,27,29)

InChI Key

RGOWWNXYECSGKN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766382

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.28

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.955

Distribution Coefficient, logD

4.955

Water Solubility, LogSw

-4.78

Polar Surface Area

61.278

Acid Dissociation Constant (pKa)

11.70

Base Dissociation Constant (pKb)

-1.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

8013-3853 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-3853 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3853?
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What is the minimum amount of 8013-3853 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3853
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3853
  • 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 8013-3853 available by request