C800-0042 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-3-formyl-1H-indole-2-carboxylic acid

C800-0042 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-3-formyl-1H-indole-2-carboxylic acid
C800-0042 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-3-formyl-1H-indole-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C800-0042
1-[(2-chloro-4-fluorophenyl)methyl]-3-formyl-1H-indole-2-carboxylic acid

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

C800-0042

Molecular Formula

C17H11ClFNO3 (C17 H11 ClFNO3)

Compound Name

1-[(2-chloro-4-fluorophenyl)methyl]-3-formyl-1H-indole-2-carboxylic acid

IUPAC name

1-[(2-chloro-4-fluorophenyl)methyl]-3-formyl-1H-indole-2-carboxylic acid

SMILES

OC(c1c(C=O)c(cccc2)c2n1Cc(ccc(F)c1)c1Cl)=O

InChI

InChI=1S/C17H11ClFNO3/c18-14-7-11(19)6-5-10(14)8-20-15-4-2-1-3-12(15)13(9-21)16(20)17(22)23/h1-7,9H,8H2,(H,22,23)

InChI Key

QRWUUOQSJVTTHH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799639

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.73

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.698

Distribution Coefficient, logD

-0.316

Water Solubility, LogSw

-3.85

Polar Surface Area

43.036

Acid Dissociation Constant (pKa)

3.39

Base Dissociation Constant (pKb)

-4.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

C800-0042 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C800-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0042?
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What is the minimum amount of C800-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C800-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C800-0042
  • 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 C800-0042 available by request