C175-0062 Screening compound: ethyl 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]-1H-indole-2-carboxylate

C175-0062 Screening compound: ethyl 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]-1H-indole-2-carboxylate
C175-0062 Screening compound: ethyl 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]-1H-indole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C175-0062
ethyl 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]-1H-indole-2-carboxylate

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

C175-0062

Molecular Formula

C21H18N2O5 (C21 H18 N2 O5)

Compound Name

ethyl 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]-1H-indole-2-carboxylate

IUPAC name

ethyl 3-[(2E)-3-(2H-13-benzodioxol-5-yl)prop-2-enamido]-1H-indole-2-carboxylate

SMILES

CCOC(c([nH]c1c2cccc1)c2NC(/C=C/c(cc1)cc2c1OCO2)=O)=O

InChI

InChI=1S/C21H18N2O5/c1-2-26-21(25)20-19(14-5-3-4-6-15(14)22-20)23-18(24)10-8-13-7-9-16-17(11-13)28-12-27-16/h3-11,22H,2,12H2,1H3,(H,23,24)

InChI Key

GGHPUMXBDYTGJS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04459865

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.698

Distribution Coefficient, logD

3.659

Water Solubility, LogSw

-4.26

Polar Surface Area

69.709

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

1.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

C175-0062 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C175-0062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C175-0062?
Check Price and Availability of C175-0062, 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 C175-0062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C175-0062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C175-0062
  • 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 C175-0062 available by request