D231-0054 Screening compound: N1-ALLYL-N1-[4-(1H-INDOL-3-YL)-1

D231-0054 Screening compound: N1-ALLYL-N1-[4-(1H-INDOL-3-YL)-1
D231-0054 Screening compound: N1-ALLYL-N1-[4-(1H-INDOL-3-YL)-1 alternative view

Chemical Structure Depiction of ChemDiv screening compound D231-0054
N1-ALLYL-N1-[4-(1H-INDOL-3-YL)-1

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

D231-0054

Molecular Formula

C21H25N5OS (C21 H25 N5 OS)

Compound Name

N1-ALLYL-N1-[4-(1H-INDOL-3-YL)-1

IUPAC name

n/a

SMILES

CN1CCN(CC(N(CC=C)c2nc(-c3c[nH]c4c3cccc4)cs2)=O)CC1

InChI

InChI=1S/C21H25N5OS/c1-3-8-26(20(27)14-25-11-9-24(2)10-12-25)21-23-19(15-28-21)17-13-22-18-7-5-4-6-16(17)18/h3-7,13,15,22H,1,8-12,14H2,2H3

InChI Key

ZVYLWBNTYRAQFJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07081796

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.012

Distribution Coefficient, logD

2.343

Water Solubility, LogSw

-3.32

Polar Surface Area

42.212

Acid Dissociation Constant (pKa)

18.47

Base Dissociation Constant (pKb)

7.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

D231-0054 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D231-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D231-0054?
Check Price and Availability of D231-0054, 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 D231-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D231-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D231-0054
  • 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 D231-0054 available by request