7771-0535 Screening compound: 2-[(1E)-2-(2-methoxy-3,6-dimethylphenyl)ethenyl]-5-(methoxycarbonyl)-1,3,3-trimethyl-3H-indol-1-ium

7771-0535 Screening compound: 2-[(1E)-2-(2-methoxy-3,6-dimethylphenyl)ethenyl]-5-(methoxycarbonyl)-1,3,3-trimethyl-3H-indol-1-ium
7771-0535 Screening compound: 2-[(1E)-2-(2-methoxy-3,6-dimethylphenyl)ethenyl]-5-(methoxycarbonyl)-1,3,3-trimethyl-3H-indol-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 7771-0535
2-[(1E)-2-(2-methoxy-3,6-dimethylphenyl)ethenyl]-5-(methoxycarbonyl)-1,3,3-trimethyl-3H-indol-1-ium

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

7771-0535

Molecular Formula

C24H28NO3 (C24 H28 NO3)

Compound Name

2-[(1E)-2-(2-methoxy-3,6-dimethylphenyl)ethenyl]-5-(methoxycarbonyl)-1,3,3-trimethyl-3H-indol-1-ium

IUPAC name

2-[(1E)-2-(2-methoxy-36-dimethylphenyl)ethenyl]-5-(methoxycarbonyl)-133-trimethyl-3H-indol-1-ium

SMILES

CC1(C)c(cc(cc2)C(OC)=O)c2[N+](C)=C1/C=C/c(c(C)ccc1C)c1OC

InChI

InChI=1S/C24H28NO3/c1-15-8-9-16(2)22(27-6)18(15)11-13-21-24(3,4)19-14-17(23(26)28-7)10-12-20(19)25(21)5/h8-14H,1-7H3/q+1

InChI Key

PWCAWWUAALZAQB-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

378.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.245

Distribution Coefficient, logD

6.245

Water Solubility, LogSw

-5.54

Polar Surface Area

30.773

Acid Dissociation Constant (pKa)

27.63

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

7771-0535 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 7771-0535 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7771-0535?
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What is the minimum amount of 7771-0535 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7771-0535
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7771-0535
  • 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 7771-0535 available by request