8602-0140 Screening compound: N-{6,6-dimethyl-2,4-dioxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl}-3-phenylpropanamide

8602-0140 Screening compound: N-{6,6-dimethyl-2,4-dioxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl}-3-phenylpropanamide
8602-0140 Screening compound: N-{6,6-dimethyl-2,4-dioxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl}-3-phenylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8602-0140
N-{6,6-dimethyl-2,4-dioxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl}-3-phenylpropanamide

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

8602-0140

Molecular Formula

C25H29F3N2O4 (C25 H29 F3 N2 O4)

Compound Name

N-{6,6-dimethyl-2,4-dioxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl}-3-phenylpropanamide

IUPAC name

N-{66-dimethyl-24-dioxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-234567-hexahydro-1H-indol-3-yl}-3-phenylpropanamide

SMILES

CC(C)(CC(N(CC1OCCC1)C1=O)=C2C1(C(F)(F)F)NC(CCc1ccccc1)=O)CC2=O

InChI

InChI=1S/C25H29F3N2O4/c1-23(2)13-18-21(19(31)14-23)24(25(26,27)28,22(33)30(18)15-17-9-6-12-34-17)29-20(32)11-10-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3,(H,29,32)

InChI Key

MDDNKXFBKAPIEZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06002156

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.184

Distribution Coefficient, logD

-0.364

Water Solubility, LogSw

-3.44

Polar Surface Area

62.763

Acid Dissociation Constant (pKa)

3.85

Base Dissociation Constant (pKb)

-5.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.00

8602-0140 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Targeted Diversity Library (40567 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 8602-0140 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8602-0140?
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What is the minimum amount of 8602-0140 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8602-0140
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8602-0140
  • 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 8602-0140 available by request