4799-0441 Screening compound: methyl 2-methyl-4-(4-nitrophenyl)-5-oxo-1H,4H,5H-indeno[1,2-b]pyridine-3-carboxylate

4799-0441 Screening compound: methyl 2-methyl-4-(4-nitrophenyl)-5-oxo-1H,4H,5H-indeno[1,2-b]pyridine-3-carboxylate
4799-0441 Screening compound: methyl 2-methyl-4-(4-nitrophenyl)-5-oxo-1H,4H,5H-indeno[1,2-b]pyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4799-0441
methyl 2-methyl-4-(4-nitrophenyl)-5-oxo-1H,4H,5H-indeno[1,2-b]pyridine-3-carboxylate

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

4799-0441

Molecular Formula

C21H16N2O5 (C21 H16 N2 O5)

Compound Name

methyl 2-methyl-4-(4-nitrophenyl)-5-oxo-1H,4H,5H-indeno[1,2-b]pyridine-3-carboxylate

IUPAC name

methyl 2-methyl-4-(4-nitrophenyl)-5-oxo-1H4H5H-indeno[12-b]pyridine-3-carboxylate

SMILES

CC(NC(c1c2cccc1)=C(C1c(cc3)ccc3[N+]([O-])=O)C2=O)=C1C(OC)=O

InChI

InChI=1S/C21H16N2O5/c1-11-16(21(25)28-2)17(12-7-9-13(10-8-12)23(26)27)18-19(22-11)14-5-3-4-6-15(14)20(18)24/h3-10,17,22H,1-2H3/t17-/m0/s1

InChI Key

XSJSYOCAJUGAMP-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD02636391

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.37

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.434

Distribution Coefficient, logD

-0.581

Water Solubility, LogSw

-3.93

Polar Surface Area

78.628

Acid Dissociation Constant (pKa)

3.39

Base Dissociation Constant (pKb)

-6.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

4799-0441 in Drug Discovery

Included in Screening Libraries

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

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 4799-0441 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4799-0441?
Check Price and Availability of 4799-0441, 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 4799-0441 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4799-0441
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4799-0441
  • 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 4799-0441 available by request