7591-0491 Screening compound: N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-3-chlorobenzamide

7591-0491 Screening compound: N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-3-chlorobenzamide
7591-0491 Screening compound: N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-3-chlorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0491
N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-3-chlorobenzamide

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

7591-0491

Molecular Formula

C22H24ClF3N2O3 (C22 H24 ClF3 N2 O3)

Compound Name

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

IUPAC name

N-[1-butyl-66-dimethyl-24-dioxo-3-(trifluoromethyl)-234567-hexahydro-1H-indol-3-yl]-3-chlorobenzamide

SMILES

CCCCN(C(CC(C)(C)C1)=C(C2(C(F)(F)F)NC(c3cccc(Cl)c3)=O)C1=O)C2=O

InChI

InChI=1S/C22H24ClF3N2O3/c1-4-5-9-28-15-11-20(2,3)12-16(29)17(15)21(19(28)31,22(24,25)26)27-18(30)13-7-6-8-14(23)10-13/h6-8,10H,4-5,9,11-12H2,1-3H3,(H,27,30)/t21-/m0/s1

InChI Key

MFNSXRIIDWHDHD-NRFANRHFSA-N

MDL Number (MFCD)

MFCD03941190

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.89

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

4.717

Distribution Coefficient, logD

-0.634

Water Solubility, LogSw

-4.77

Polar Surface Area

54.572

Acid Dissociation Constant (pKa)

2.05

Base Dissociation Constant (pKb)

-4.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

7591-0491 in Drug Discovery

Included in Screening Libraries

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 7591-0491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0491?
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What is the minimum amount of 7591-0491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0491
  • 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 7591-0491 available by request