4401-0102 Screening compound: 1,8-bis(4-bromophenyl)-2-methyl-1,5,6,7-tetrahydrocyclopenta[b]pyrrolo[2,3-e]pyridin-3-yl cyanide

4401-0102 Screening compound: 1,8-bis(4-bromophenyl)-2-methyl-1,5,6,7-tetrahydrocyclopenta[b]pyrrolo[2,3-e]pyridin-3-yl cyanide
4401-0102 Screening compound: 1,8-bis(4-bromophenyl)-2-methyl-1,5,6,7-tetrahydrocyclopenta[b]pyrrolo[2,3-e]pyridin-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4401-0102
1,8-bis(4-bromophenyl)-2-methyl-1,5,6,7-tetrahydrocyclopenta[b]pyrrolo[2,3-e]pyridin-3-yl cyanide

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

4401-0102

Molecular Formula

C24H17Br2N3 (C24 H17 Br2 N3)

Compound Name

1,8-bis(4-bromophenyl)-2-methyl-1,5,6,7-tetrahydrocyclopenta[b]pyrrolo[2,3-e]pyridin-3-yl cyanide

IUPAC name

68-bis(4-bromophenyl)-5-methyl-26-diazatricyclo[7.3.0.0^{37}]dodeca-13(7)48-tetraene-4-carbonitrile

SMILES

Cc(n(c(c1nc2c3CCC2)c3-c(cc2)ccc2Br)-c(cc2)ccc2Br)c1C#N

InChI

InChI=1S/C24H17Br2N3/c1-14-20(13-27)23-24(29(14)18-11-9-17(26)10-12-18)22(15-5-7-16(25)8-6-15)19-3-2-4-21(19)28-23/h5-12H,2-4H2,1H3

InChI Key

SJMVPVQXDMZIOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03000805

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.23

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

7.071

Distribution Coefficient, logD

7.065

Water Solubility, LogSw

-5.97

Polar Surface Area

29.903

Acid Dissociation Constant (pKa)

16.73

Base Dissociation Constant (pKb)

5.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

References: we are preparing a list of scientific research reports with 4401-0102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4401-0102?
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What is the minimum amount of 4401-0102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4401-0102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4401-0102
  • 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 4401-0102 available by request