2729-0863 Screening compound: 3-acetyl-2-methyl-1-(2-methylphenyl)-1H-indol-5-yl 2-(acetyloxy)benzoate

2729-0863 Screening compound: 3-acetyl-2-methyl-1-(2-methylphenyl)-1H-indol-5-yl 2-(acetyloxy)benzoate
2729-0863 Screening compound: 3-acetyl-2-methyl-1-(2-methylphenyl)-1H-indol-5-yl 2-(acetyloxy)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2729-0863
3-acetyl-2-methyl-1-(2-methylphenyl)-1H-indol-5-yl 2-(acetyloxy)benzoate

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

2729-0863

Molecular Formula

C27H23NO5 (C27 H23 NO5)

Compound Name

3-acetyl-2-methyl-1-(2-methylphenyl)-1H-indol-5-yl 2-(acetyloxy)benzoate

IUPAC name

3-acetyl-2-methyl-1-(2-methylphenyl)-1H-indol-5-yl 2-(acetyloxy)benzoate

SMILES

CC(c(c1c2ccc(OC(c(cccc3)c3OC(C)=O)=O)c1)c(C)n2-c1c(C)cccc1)=O

InChI

InChI=1S/C27H23NO5/c1-16-9-5-7-11-23(16)28-17(2)26(18(3)29)22-15-20(13-14-24(22)28)33-27(31)21-10-6-8-12-25(21)32-19(4)30/h5-15H,1-4H3

InChI Key

XTDHKMTXZNCJRN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01958143

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.997

Distribution Coefficient, logD

4.997

Water Solubility, LogSw

-4.90

Polar Surface Area

56.924

Acid Dissociation Constant (pKa)

21.32

Base Dissociation Constant (pKb)

-2.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.80

2729-0863 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 2729-0863 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2729-0863?
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What is the minimum amount of 2729-0863 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2729-0863
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2729-0863
  • 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 2729-0863 available by request