7591-0445 Screening compound: 1-(4-chlorophenyl)-3-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione

7591-0445 Screening compound: 1-(4-chlorophenyl)-3-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione
7591-0445 Screening compound: 1-(4-chlorophenyl)-3-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0445
1-(4-chlorophenyl)-3-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-3,5,6,7-tetrahydro-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

7591-0445

Molecular Formula

C17H15ClF3NO3 (C17 H15 ClF3 NO3)

Compound Name

1-(4-chlorophenyl)-3-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione

IUPAC name

1-(4-chlorophenyl)-3-hydroxy-66-dimethyl-3-(trifluoromethyl)-234567-hexahydro-1H-indole-24-dione

SMILES

CC(C)(CC(N(C1=O)c(cc2)ccc2Cl)=C2C1(C(F)(F)F)O)CC2=O

InChI

InChI=1S/C17H15ClF3NO3/c1-15(2)7-11-13(12(23)8-15)16(25,17(19,20)21)14(24)22(11)10-5-3-9(18)4-6-10/h3-6,25H,7-8H2,1-2H3

InChI Key

ZHXQVNCDKHMMON-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03783850

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.76

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.956

Distribution Coefficient, logD

2.956

Water Solubility, LogSw

-3.19

Polar Surface Area

43.839

Acid Dissociation Constant (pKa)

11.62

Base Dissociation Constant (pKb)

-4.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.18

7591-0445 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Annotated Library (21441 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7591-0445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0445?
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What is the minimum amount of 7591-0445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0445
  • 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 7591-0445 available by request