5222-3469 Screening compound: 3-hydroxy-2-[(4-methoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one

5222-3469 Screening compound: 3-hydroxy-2-[(4-methoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
5222-3469 Screening compound: 3-hydroxy-2-[(4-methoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5222-3469
3-hydroxy-2-[(4-methoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-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

5222-3469

Molecular Formula

C25H27NO3 (C25 H27 NO3)

Compound Name

3-hydroxy-2-[(4-methoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one

IUPAC name

3-hydroxy-2-[(4-methoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]-55-dimethylcyclohex-2-en-1-one

SMILES

CC(C)(C1)CC(O)=C(C(c2c(C)[nH]c3c2cccc3)c(cc2)ccc2OC)C1=O

InChI

InChI=1S/C25H27NO3/c1-15-22(18-7-5-6-8-19(18)26-15)23(16-9-11-17(29-4)12-10-16)24-20(27)13-25(2,3)14-21(24)28/h5-12,23,26-27H,13-14H2,1-4H3/t23-/m1/s1

InChI Key

NZEIPPPVSWTQNG-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD03473180

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.658

Distribution Coefficient, logD

4.658

Water Solubility, LogSw

-4.42

Polar Surface Area

45.783

Acid Dissociation Constant (pKa)

11.31

Base Dissociation Constant (pKb)

-3.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

5222-3469 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5222-3469 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5222-3469?
Check Price and Availability of 5222-3469, 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 5222-3469 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5222-3469
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5222-3469
  • 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 5222-3469 available by request