C197-0439 Screening compound: 3-(2-{4-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]PIPERAZIN-1-YL}-2-OXOETHYL)-1H-INDOLE-2-CARBOXYLIC ACID

C197-0439 Screening compound: 3-(2-{4-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]PIPERAZIN-1-YL}-2-OXOETHYL)-1H-INDOLE-2-CARBOXYLIC ACID
C197-0439 Screening compound: 3-(2-{4-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]PIPERAZIN-1-YL}-2-OXOETHYL)-1H-INDOLE-2-CARBOXYLIC ACID alternative view

Chemical Structure Depiction of ChemDiv screening compound C197-0439
3-(2-{4-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]PIPERAZIN-1-YL}-2-OXOETHYL)-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

C197-0439

Molecular Formula

C23H23N3O5 (C23 H23 N3 O5)

Compound Name

3-(2-{4-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]PIPERAZIN-1-YL}-2-OXOETHYL)-1H-INDOLE-2-CARBOXYLIC ACID

IUPAC name

n/a

SMILES

OC(c1c(CC(N2CCN(Cc(cc3)cc4c3OCO4)CC2)=O)c(cccc2)c2[nH]1)=O

InChI

InChI=1S/C23H23N3O5/c27-21(12-17-16-3-1-2-4-18(16)24-22(17)23(28)29)26-9-7-25(8-10-26)13-15-5-6-19-20(11-15)31-14-30-19/h1-6,11,24H,7-10,12-14H2,(H,28,29)

InChI Key

XXXQTHHOOXKTGE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14725356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.752

Distribution Coefficient, logD

1.752

Water Solubility, LogSw

-2.41

Polar Surface Area

75.543

Acid Dissociation Constant (pKa)

4.85

Base Dissociation Constant (pKb)

7.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

C197-0439 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 C197-0439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C197-0439?
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What is the minimum amount of C197-0439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C197-0439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C197-0439
  • 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 C197-0439 available by request