K413-0057 Screening compound: 1-(2,3-dihydro-1H-indol-1-yl)-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)ethan-1-one

K413-0057 Screening compound: 1-(2,3-dihydro-1H-indol-1-yl)-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)ethan-1-one
K413-0057 Screening compound: 1-(2,3-dihydro-1H-indol-1-yl)-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K413-0057
1-(2,3-dihydro-1H-indol-1-yl)-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)ethan-1-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

K413-0057

Molecular Formula

C25H21FN2OS (C25 H21 FN2 OS)

Compound Name

1-(2,3-dihydro-1H-indol-1-yl)-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)ethan-1-one

IUPAC name

1-(23-dihydro-1H-indol-1-yl)-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)ethan-1-one

SMILES

O=C(CSc1cn(Cc2cc(F)ccc2)c2c1cccc2)N(CC1)c2c1cccc2

InChI

InChI=1S/C25H21FN2OS/c26-20-8-5-6-18(14-20)15-27-16-24(21-9-2-4-11-23(21)27)30-17-25(29)28-13-12-19-7-1-3-10-22(19)28/h1-11,14,16H,12-13,15,17H2

InChI Key

RXQPWDSAFZWXHH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04453361

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.52

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.187

Distribution Coefficient, logD

5.187

Water Solubility, LogSw

-5.49

Polar Surface Area

17.122

Acid Dissociation Constant (pKa)

23.02

Base Dissociation Constant (pKb)

-0.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

K413-0057 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 K413-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K413-0057?
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What is the minimum amount of K413-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K413-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K413-0057
  • 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 K413-0057 available by request