6253-0067 Screening compound: 2-[(1E)-2-[3-(methoxycarbonyl)phenyl]ethenyl]-1,3,3-trimethyl-5-nitro-3H-indol-1-ium

6253-0067 Screening compound: 2-[(1E)-2-[3-(methoxycarbonyl)phenyl]ethenyl]-1,3,3-trimethyl-5-nitro-3H-indol-1-ium
6253-0067 Screening compound: 2-[(1E)-2-[3-(methoxycarbonyl)phenyl]ethenyl]-1,3,3-trimethyl-5-nitro-3H-indol-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 6253-0067
2-[(1E)-2-[3-(methoxycarbonyl)phenyl]ethenyl]-1,3,3-trimethyl-5-nitro-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

6253-0067

Molecular Formula

C21H21N2O4 (C21 H21 N2 O4)

Compound Name

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

IUPAC name

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

SMILES

CC1(C)c(cc(cc2)[N+]([O-])=O)c2[N+](C)=C1/C=C/c1cc(C(OC)=O)ccc1

InChI

InChI=1S/C21H21N2O4/c1-21(2)17-13-16(23(25)26)9-10-18(17)22(3)19(21)11-8-14-6-5-7-15(12-14)20(24)27-4/h5-13H,1-4H3/q+1

InChI Key

UPDAYRHLODVNMO-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

365.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.286

Distribution Coefficient, logD

5.286

Water Solubility, LogSw

-5.47

Polar Surface Area

56.437

Acid Dissociation Constant (pKa)

29.66

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

6253-0067 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 6253-0067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6253-0067?
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What is the minimum amount of 6253-0067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6253-0067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6253-0067
  • 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 6253-0067 available by request