4451-0112 Screening compound: ethyl 2-{3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate

4451-0112 Screening compound: ethyl 2-{3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
4451-0112 Screening compound: ethyl 2-{3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4451-0112
ethyl 2-{3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate

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

4451-0112

Molecular Formula

C21H20N2O8 (C21 H20 N2 O8)

Compound Name

ethyl 2-{3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate

IUPAC name

ethyl 2-{3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxo-23-dihydro-1H-indol-1-yl}acetate

SMILES

CCOC(CN(C(C1(CC(c(cc2)cc([N+]([O-])=O)c2OC)=O)O)=O)c2c1cccc2)=O

InChI

InChI=1S/C21H20N2O8/c1-3-31-19(25)12-22-15-7-5-4-6-14(15)21(27,20(22)26)11-17(24)13-8-9-18(30-2)16(10-13)23(28)29/h4-10,27H,3,11-12H2,1-2H3/t21-/m0/s1

InChI Key

SBQUAGKEHUHPNV-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02909742

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.4

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.634

Distribution Coefficient, logD

1.634

Water Solubility, LogSw

-2.55

Polar Surface Area

105.184

Acid Dissociation Constant (pKa)

14.32

Base Dissociation Constant (pKb)

-4.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

4451-0112 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 4451-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4451-0112?
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What is the minimum amount of 4451-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4451-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4451-0112
  • 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 4451-0112 available by request