8003-4622 Screening compound: methyl 2'-amino-3'-cyano-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

8003-4622 Screening compound: methyl 2'-amino-3'-cyano-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate
8003-4622 Screening compound: methyl 2'-amino-3'-cyano-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-4622
methyl 2'-amino-3'-cyano-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

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

8003-4622

Molecular Formula

C16H13N3O4 (C16 H13 N3 O4)

Compound Name

methyl 2'-amino-3'-cyano-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

IUPAC name

methyl 2'-amino-3'-cyano-6'-methyl-2-oxo-12-dihydrospiro[indole-34'-pyran]-5'-carboxylate

SMILES

CC(OC(N)=C(C1(c(cccc2)c2N2)C2=O)C#N)=C1C(OC)=O

InChI

InChI=1S/C16H13N3O4/c1-8-12(14(20)22-2)16(10(7-17)13(18)23-8)9-5-3-4-6-11(9)19-15(16)21/h3-6H,18H2,1-2H3,(H,19,21)/t16-/m1/s1

InChI Key

VAFPLRVGDUHTRR-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD00743925

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.3

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.068

Distribution Coefficient, logD

1.068

Water Solubility, LogSw

-2.14

Polar Surface Area

93.110

Acid Dissociation Constant (pKa)

11.68

Base Dissociation Constant (pKb)

-1.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.75

8003-4622 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with 8003-4622 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-4622?
Check Price and Availability of 8003-4622, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8003-4622 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-4622
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-4622
  • 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 8003-4622 available by request