7591-0654 Screening compound: 6,6-dimethyl-1-(4-methylphenyl)-3-[(1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indole-2,4-dione

7591-0654 Screening compound: 6,6-dimethyl-1-(4-methylphenyl)-3-[(1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indole-2,4-dione
7591-0654 Screening compound: 6,6-dimethyl-1-(4-methylphenyl)-3-[(1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indole-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0654
6,6-dimethyl-1-(4-methylphenyl)-3-[(1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indole-2,4-dione

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

7591-0654

Molecular Formula

C21H20F3N3O2S (C21 H20 F3 N3 O2 S)

Compound Name

6,6-dimethyl-1-(4-methylphenyl)-3-[(1,3-thiazol-2-yl)amino]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indole-2,4-dione

IUPAC name

66-dimethyl-1-(4-methylphenyl)-3-[(13-thiazol-2-yl)amino]-3-(trifluoromethyl)-234567-hexahydro-1H-indole-24-dione

SMILES

CC(C)(CC(N(C1=O)c2ccc(C)cc2)=C2C1(C(F)(F)F)Nc1nccs1)CC2=O

InChI

InChI=1S/C21H20F3N3O2S/c1-12-4-6-13(7-5-12)27-14-10-19(2,3)11-15(28)16(14)20(17(27)29,21(22,23)24)26-18-25-8-9-30-18/h4-9H,10-11H2,1-3H3,(H,25,26)/t20-/m0/s1

InChI Key

FUJFKVKZTFRRBI-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD04188699

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.288

Distribution Coefficient, logD

4.047

Water Solubility, LogSw

-4.33

Polar Surface Area

50.011

Acid Dissociation Constant (pKa)

7.53

Base Dissociation Constant (pKb)

2.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

7591-0654 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 7591-0654 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0654?
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What is the minimum amount of 7591-0654 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0654
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0654
  • 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 7591-0654 available by request