5449-0007 Screening compound: 3-hydroxy-1-methyl-3-{2-[2-methyl-5-(propan-2-yl)phenyl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one

5449-0007 Screening compound: 3-hydroxy-1-methyl-3-{2-[2-methyl-5-(propan-2-yl)phenyl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one
5449-0007 Screening compound: 3-hydroxy-1-methyl-3-{2-[2-methyl-5-(propan-2-yl)phenyl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5449-0007
3-hydroxy-1-methyl-3-{2-[2-methyl-5-(propan-2-yl)phenyl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one

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

5449-0007

Molecular Formula

C21H23NO3 (C21 H23 NO3)

Compound Name

3-hydroxy-1-methyl-3-{2-[2-methyl-5-(propan-2-yl)phenyl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one

IUPAC name

3-hydroxy-1-methyl-3-{2-[2-methyl-5-(propan-2-yl)phenyl]-2-oxoethyl}-23-dihydro-1H-indol-2-one

SMILES

CC(C)c1cc(C(CC(c(cccc2)c2N2C)(C2=O)O)=O)c(C)cc1

InChI

InChI=1S/C21H23NO3/c1-13(2)15-10-9-14(3)16(11-15)19(23)12-21(25)17-7-5-6-8-18(17)22(4)20(21)24/h5-11,13,25H,12H2,1-4H3/t21-/m0/s1

InChI Key

ZRRFSBBGPRHVNK-NRFANRHFSA-N

MDL Number (MFCD)

MFCD05028745

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.743

Distribution Coefficient, logD

3.743

Water Solubility, LogSw

-4.03

Polar Surface Area

44.080

Acid Dissociation Constant (pKa)

14.32

Base Dissociation Constant (pKb)

-2.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

5449-0007 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 5449-0007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5449-0007?
Check Price and Availability of 5449-0007, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5449-0007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5449-0007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5449-0007
  • 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 5449-0007 available by request