S322-0042 Screening compound: 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

S322-0042 Screening compound: 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
S322-0042 Screening compound: 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(1H-1,2,4-triazol-3-yl)pyrrolidin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S322-0042
4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

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

S322-0042

Molecular Formula

C28H27N7O2 (C28 H27 N7 O2)

Compound Name

4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

IUPAC name

4-[44-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(1H-124-triazol-3-yl)pyrrolidin-2-one

SMILES

O=C(C(CC1=O)CN1c1n[nH]cn1)N(CC1)CCC1(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2

InChI

InChI=1S/C28H27N7O2/c36-25-13-18(16-35(25)27-31-17-32-33-27)26(37)34-11-9-28(10-12-34,21-14-29-23-7-3-1-5-19(21)23)22-15-30-24-8-4-2-6-20(22)24/h1-8,14-15,17-18,29-30H,9-13,16H2,(H,31,32,33)/t18-/m1/s1

InChI Key

OHKDFEFLOIQNJP-GOSISDBHSA-N

MDL Number (MFCD)

MFCD27617972

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.896

Distribution Coefficient, logD

2.876

Water Solubility, LogSw

-3.22

Polar Surface Area

87.465

Acid Dissociation Constant (pKa)

8.72

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

S322-0042 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antifungal Library (16415 compounds)

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

Indole Derivatives (10091 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S322-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S322-0042?
Check Price and Availability of S322-0042, 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 S322-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S322-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S322-0042
  • 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 S322-0042 available by request