C131-0048 Screening compound: (3Z)-3-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-chloro-2,3-dihydro-1H-indol-2-one

C131-0048 Screening compound: (3Z)-3-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-chloro-2,3-dihydro-1H-indol-2-one
C131-0048 Screening compound: (3Z)-3-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-chloro-2,3-dihydro-1H-indol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C131-0048
(3Z)-3-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-chloro-2,3-dihydro-1H-indol-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

C131-0048

Molecular Formula

C16H10ClNO3 (C16 H10 ClNO3)

Compound Name

(3Z)-3-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-chloro-2,3-dihydro-1H-indol-2-one

IUPAC name

(3Z)-3-[(2H-13-benzodioxol-5-yl)methylidene]-5-chloro-23-dihydro-1H-indol-2-one

SMILES

O=C1Nc(ccc(Cl)c2)c2/C1=C/c(cc1)cc2c1OCO2

InChI

InChI=1S/C16H10ClNO3/c17-10-2-3-13-11(7-10)12(16(19)18-13)5-9-1-4-14-15(6-9)21-8-20-14/h1-7H,8H2,(H,18,19)

InChI Key

QPTVSGGRHYXBBM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02724401

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

299.71

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.864

Distribution Coefficient, logD

3.864

Water Solubility, LogSw

-4.58

Polar Surface Area

42.326

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

C131-0048 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C131-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C131-0048?
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What is the minimum amount of C131-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C131-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C131-0048
  • 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 C131-0048 available by request