8013-3348 Screening compound: 6-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)cyclohex-3-ene-1-carboxylic acid

8013-3348 Screening compound: 6-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)cyclohex-3-ene-1-carboxylic acid
8013-3348 Screening compound: 6-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)cyclohex-3-ene-1-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3348
6-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)cyclohex-3-ene-1-carboxylic acid

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

8013-3348

Molecular Formula

C20H21F3N2O4 (C20 H21 F3 N2 O4)

Compound Name

6-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)cyclohex-3-ene-1-carboxylic acid

IUPAC name

6-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)cyclohex-3-ene-1-carboxylic acid

SMILES

Cc1c(CCNC(C(CC=CC2)C2C(O)=O)=O)c(cc(cc2)OC(F)(F)F)c2[nH]1

InChI

InChI=1S/C20H21F3N2O4/c1-11-13(16-10-12(29-20(21,22)23)6-7-17(16)25-11)8-9-24-18(26)14-4-2-3-5-15(14)19(27)28/h2-3,6-7,10,14-15,25H,4-5,8-9H2,1H3,(H,24,26)(H,27,28)

InChI Key

QEPKJDWRLSGDDS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766093

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.607

Distribution Coefficient, logD

1.252

Water Solubility, LogSw

-3.97

Polar Surface Area

68.956

Acid Dissociation Constant (pKa)

5.05

Base Dissociation Constant (pKb)

-0.25

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

8013-3348 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-3348 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3348?
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What is the minimum amount of 8013-3348 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3348
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3348
  • 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 8013-3348 available by request