5018-0066 Screening compound: 5-(methoxycarbonyl)-1,3,3-trimethyl-2-[(1E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3H-indol-1-ium

5018-0066 Screening compound: 5-(methoxycarbonyl)-1,3,3-trimethyl-2-[(1E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3H-indol-1-ium
5018-0066 Screening compound: 5-(methoxycarbonyl)-1,3,3-trimethyl-2-[(1E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3H-indol-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5018-0066
5-(methoxycarbonyl)-1,3,3-trimethyl-2-[(1E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-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

5018-0066

Molecular Formula

C24H25N2O2 (C24 H25 N2 O2)

Compound Name

5-(methoxycarbonyl)-1,3,3-trimethyl-2-[(1E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3H-indol-1-ium

IUPAC name

5-(methoxycarbonyl)-133-trimethyl-2-[(1E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3H-indol-1-ium

SMILES

CC1(C)c(cc(cc2)C(OC)=O)c2[N+](C)=C1/C=C/c1c(C)[nH]c2c1cccc2

InChI

InChI=1S/C24H24N2O2/c1-15-17(18-8-6-7-9-20(18)25-15)11-13-22-24(2,3)19-14-16(23(27)28-5)10-12-21(19)26(22)4/h6-14H,1-5H3/p+1

InChI Key

CNANZYWKSUIRCE-UHFFFAOYSA-O

MDL Number (MFCD)

MFCD03827153

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

373.47

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.620

Distribution Coefficient, logD

5.620

Water Solubility, LogSw

-5.68

Polar Surface Area

32.982

Acid Dissociation Constant (pKa)

17.80

Base Dissociation Constant (pKb)

-3.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

5018-0066 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5018-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5018-0066?
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What is the minimum amount of 5018-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5018-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5018-0066
  • 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 5018-0066 available by request