1813-1087 Screening compound: (2Z)-3-(1-acetyl-1H-indol-3-yl)-2-(acetyloxy)prop-2-enoic acid

1813-1087 Screening compound: (2Z)-3-(1-acetyl-1H-indol-3-yl)-2-(acetyloxy)prop-2-enoic acid
1813-1087 Screening compound: (2Z)-3-(1-acetyl-1H-indol-3-yl)-2-(acetyloxy)prop-2-enoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 1813-1087
(2Z)-3-(1-acetyl-1H-indol-3-yl)-2-(acetyloxy)prop-2-enoic 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

1813-1087

Molecular Formula

C15H13NO5 (C15 H13 NO5)

Compound Name

(2Z)-3-(1-acetyl-1H-indol-3-yl)-2-(acetyloxy)prop-2-enoic acid

IUPAC name

(2Z)-3-(1-acetyl-1H-indol-3-yl)-2-(acetyloxy)prop-2-enoic acid

SMILES

CC(n1c(cccc2)c2c(/C=C(/C(O)=O)\OC(C)=O)c1)=O

InChI

InChI=1S/C15H13NO5/c1-9(17)16-8-11(12-5-3-4-6-13(12)16)7-14(15(19)20)21-10(2)18/h3-8H,1-2H3,(H,19,20)

InChI Key

WNAFBDIFJXUZAG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01191720

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

287.27

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.099

Distribution Coefficient, logD

-1.735

Water Solubility, LogSw

-1.67

Polar Surface Area

64.834

Acid Dissociation Constant (pKa)

4.57

Base Dissociation Constant (pKb)

-6.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

1813-1087 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Lipid Metabolism Library (9174 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 1813-1087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1813-1087?
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What is the minimum amount of 1813-1087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1813-1087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1813-1087
  • 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 1813-1087 available by request