6242-0013 Screening compound: benzyl 5-hydroxy-2-methyl-1-propyl-1H-indole-3-carboxylate

6242-0013 Screening compound: benzyl 5-hydroxy-2-methyl-1-propyl-1H-indole-3-carboxylate
6242-0013 Screening compound: benzyl 5-hydroxy-2-methyl-1-propyl-1H-indole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6242-0013
benzyl 5-hydroxy-2-methyl-1-propyl-1H-indole-3-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

6242-0013

Molecular Formula

C20H21NO3 (C20 H21 NO3)

Compound Name

benzyl 5-hydroxy-2-methyl-1-propyl-1H-indole-3-carboxylate

IUPAC name

benzyl 5-hydroxy-2-methyl-1-propyl-1H-indole-3-carboxylate

SMILES

CCCn1c(ccc(O)c2)c2c(C(OCc2ccccc2)=O)c1C

InChI

InChI=1S/C20H21NO3/c1-3-11-21-14(2)19(17-12-16(22)9-10-18(17)21)20(23)24-13-15-7-5-4-6-8-15/h4-10,12,22H,3,11,13H2,1-2H3

InChI Key

JCXDKIHRMOSFOL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14711394

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

323.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.240

Distribution Coefficient, logD

4.238

Water Solubility, LogSw

-4.40

Polar Surface Area

40.164

Acid Dissociation Constant (pKa)

9.80

Base Dissociation Constant (pKb)

-1.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

6242-0013 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 6242-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6242-0013?
Check Price and Availability of 6242-0013, 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 6242-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6242-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6242-0013
  • 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 6242-0013 available by request