4451-0086 Screening compound: 3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one

4451-0086 Screening compound: 3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one
4451-0086 Screening compound: 3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4451-0086
3-hydroxy-3-[2-(2-nitrophenyl)-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

4451-0086

Molecular Formula

C16H12N2O5 (C16 H12 N2 O5)

Compound Name

3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one

IUPAC name

3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]-23-dihydro-1H-indol-2-one

SMILES

[O-][N+](c(cccc1)c1C(CC(c(cccc1)c1N1)(C1=O)O)=O)=O

InChI

InChI=1S/C16H12N2O5/c19-14(10-5-1-4-8-13(10)18(22)23)9-16(21)11-6-2-3-7-12(11)17-15(16)20/h1-8,21H,9H2,(H,17,20)/t16-/m0/s1

InChI Key

TULHRGGKLQRKJB-INIZCTEOSA-N

MDL Number (MFCD)

MFCD00990469

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

312.28

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.557

Distribution Coefficient, logD

1.557

Water Solubility, LogSw

-2.46

Polar Surface Area

86.898

Acid Dissociation Constant (pKa)

11.54

Base Dissociation Constant (pKb)

-1.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

4451-0086 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4451-0086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4451-0086?
Check Price and Availability of 4451-0086, 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 4451-0086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4451-0086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4451-0086
  • 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 4451-0086 available by request