8012-5119 Screening compound: 2-chloro-N~1~-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-5-nitrobenzamide

8012-5119 Screening compound: 2-chloro-N~1~-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-5-nitrobenzamide
8012-5119 Screening compound: 2-chloro-N~1~-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-5-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5119
2-chloro-N~1~-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-5-nitrobenzamide

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

8012-5119

Molecular Formula

C19H15ClF3N3O4 (C19 H15 ClF3 N3 O4)

Compound Name

2-chloro-N~1~-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-5-nitrobenzamide

IUPAC name

2-chloro-N-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}-5-nitrobenzamide

SMILES

Cc1c(CCNC(c(cc(cc2)[N+]([O-])=O)c2Cl)=O)c(cc(cc2)OC(F)(F)F)c2[nH]1

InChI

InChI=1S/C19H15ClF3N3O4/c1-10-13(14-9-12(30-19(21,22)23)3-5-17(14)25-10)6-7-24-18(27)15-8-11(26(28)29)2-4-16(15)20/h2-5,8-9,25H,6-7H2,1H3,(H,24,27)

InChI Key

OMJFJRCXWNHLBJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036257

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.79

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.226

Distribution Coefficient, logD

5.225

Water Solubility, LogSw

-5.62

Polar Surface Area

73.737

Acid Dissociation Constant (pKa)

10.93

Base Dissociation Constant (pKb)

-3.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.05

8012-5119 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-5119 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8012-5119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5119
  • 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 8012-5119 available by request