7771-0812 Screening compound: 1-ethyl-6-(methoxycarbonyl)-2-[(1E)-2-{4-[(4-methoxyphenyl)(methyl)amino]phenyl}ethenyl]-3,3-dimethyl-3H-indol-1-ium

7771-0812 Screening compound: 1-ethyl-6-(methoxycarbonyl)-2-[(1E)-2-{4-[(4-methoxyphenyl)(methyl)amino]phenyl}ethenyl]-3,3-dimethyl-3H-indol-1-ium
7771-0812 Screening compound: 1-ethyl-6-(methoxycarbonyl)-2-[(1E)-2-{4-[(4-methoxyphenyl)(methyl)amino]phenyl}ethenyl]-3,3-dimethyl-3H-indol-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 7771-0812
1-ethyl-6-(methoxycarbonyl)-2-[(1E)-2-{4-[(4-methoxyphenyl)(methyl)amino]phenyl}ethenyl]-3,3-dimethyl-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

7771-0812

Molecular Formula

C30H33N2O3 (C30 H33 N2 O3)

Compound Name

1-ethyl-6-(methoxycarbonyl)-2-[(1E)-2-{4-[(4-methoxyphenyl)(methyl)amino]phenyl}ethenyl]-3,3-dimethyl-3H-indol-1-ium

IUPAC name

1-ethyl-6-(methoxycarbonyl)-2-[(1E)-2-{4-[(4-methoxyphenyl)(methyl)amino]phenyl}ethenyl]-33-dimethyl-3H-indol-1-ium

SMILES

CC[N+](c1c(C2(C)C)ccc(C(OC)=O)c1)=C2/C=C/c(cc1)ccc1N(C)c(cc1)ccc1OC

InChI

InChI=1S/C30H33N2O3/c1-7-32-27-20-22(29(33)35-6)11-18-26(27)30(2,3)28(32)19-10-21-8-12-23(13-9-21)31(4)24-14-16-25(34-5)17-15-24/h8-20H,7H2,1-6H3/q+1

InChI Key

YJKPUBYZXMFPGK-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

469.6

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.662

Distribution Coefficient, logD

6.661

Water Solubility, LogSw

-5.71

Polar Surface Area

32.510

Acid Dissociation Constant (pKa)

29.66

Base Dissociation Constant (pKb)

6.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

7771-0812 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 7771-0812 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7771-0812?
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What is the minimum amount of 7771-0812 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7771-0812
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7771-0812
  • 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 7771-0812 available by request