4157-0847 Screening compound: ethyl (2Z)-3-[7-methoxy-3-(4-nitrophenyl)-2H,3H,3aH,4H,5H-benzo[g]indazol-2-yl]but-2-enoate

4157-0847 Screening compound: ethyl (2Z)-3-[7-methoxy-3-(4-nitrophenyl)-2H,3H,3aH,4H,5H-benzo[g]indazol-2-yl]but-2-enoate
4157-0847 Screening compound: ethyl (2Z)-3-[7-methoxy-3-(4-nitrophenyl)-2H,3H,3aH,4H,5H-benzo[g]indazol-2-yl]but-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4157-0847
ethyl (2Z)-3-[7-methoxy-3-(4-nitrophenyl)-2H,3H,3aH,4H,5H-benzo[g]indazol-2-yl]but-2-enoate

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

4157-0847

Molecular Formula

C24H25N3O5 (C24 H25 N3 O5)

Compound Name

ethyl (2Z)-3-[7-methoxy-3-(4-nitrophenyl)-2H,3H,3aH,4H,5H-benzo[g]indazol-2-yl]but-2-enoate

IUPAC name

ethyl (2Z)-3-[7-methoxy-3-(4-nitrophenyl)-2H3H3aH4H5H-benzo[g]indazol-2-yl]but-2-enoate

SMILES

CCOC(/C=C(/C)\N(C(C1CC2)c(cc3)ccc3[N+]([O-])=O)N=C1c(cc1)c2cc1OC)=O

InChI

InChI=1S/C24H25N3O5/c1-4-32-22(28)13-15(2)26-24(16-5-8-18(9-6-16)27(29)30)21-11-7-17-14-19(31-3)10-12-20(17)23(21)25-26/h5-6,8-10,12-14,21,24H,4,7,11H2,1-3H3

InChI Key

LEEWAGAMSISGKO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02153149

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.544

Distribution Coefficient, logD

5.544

Water Solubility, LogSw

-5.49

Polar Surface Area

72.965

Acid Dissociation Constant (pKa)

19.84

Base Dissociation Constant (pKb)

4.28

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

4157-0847 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 4157-0847 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4157-0847?
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What is the minimum amount of 4157-0847 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4157-0847
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4157-0847
  • 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 4157-0847 available by request