7591-0385 Screening compound: 2-chloro-N-[6,6-dimethyl-2,4-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]benzamide

7591-0385 Screening compound: 2-chloro-N-[6,6-dimethyl-2,4-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]benzamide
7591-0385 Screening compound: 2-chloro-N-[6,6-dimethyl-2,4-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0385
2-chloro-N-[6,6-dimethyl-2,4-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]benzamide

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

7591-0385

Molecular Formula

C26H24ClF3N2O3 (C26 H24 ClF3 N2 O3)

Compound Name

2-chloro-N-[6,6-dimethyl-2,4-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]benzamide

IUPAC name

2-chloro-N-[66-dimethyl-24-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-234567-hexahydro-1H-indol-3-yl]benzamide

SMILES

CC(C)(CC(N(CCc1ccccc1)C1=O)=C2C1(C(F)(F)F)NC(c(cccc1)c1Cl)=O)CC2=O

InChI

InChI=1S/C26H24ClF3N2O3/c1-24(2)14-19-21(20(33)15-24)25(26(28,29)30,31-22(34)17-10-6-7-11-18(17)27)23(35)32(19)13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,31,34)/t25-/m0/s1

InChI Key

URLKKHMBRGRLPA-VWLOTQADSA-N

MDL Number (MFCD)

MFCD03941106

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.94

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.946

Distribution Coefficient, logD

-0.445

Water Solubility, LogSw

-4.89

Polar Surface Area

54.301

Acid Dissociation Constant (pKa)

2.01

Base Dissociation Constant (pKb)

-5.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.60

7591-0385 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7591-0385 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0385?
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What is the minimum amount of 7591-0385 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0385
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0385
  • 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 7591-0385 available by request