Y043-0442 Screening compound: 3-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide

Y043-0442 Screening compound: 3-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide
Y043-0442 Screening compound: 3-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y043-0442
3-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide

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

Y043-0442

Molecular Formula

C29H29N3O4 (C29 H29 N3 O4)

Compound Name

3-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide

IUPAC name

3-(34-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1234-tetrahydroisoquinoline-4-carboxamide

SMILES

CN(C(C(C(NCCc1c[nH]c2c1cccc2)=O)c1c2cccc1)c(cc1)cc(OC)c1OC)C2=O

InChI

InChI=1S/C29H29N3O4/c1-32-27(18-12-13-24(35-2)25(16-18)36-3)26(21-9-4-5-10-22(21)29(32)34)28(33)30-15-14-19-17-31-23-11-7-6-8-20(19)23/h4-13,16-17,26-27,31H,14-15H2,1-3H3,(H,30,33)

InChI Key

LFOKZWQYEPIHAH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD16622762

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.250

Distribution Coefficient, logD

3.250

Water Solubility, LogSw

-3.53

Polar Surface Area

65.075

Acid Dissociation Constant (pKa)

12.18

Base Dissociation Constant (pKb)

-0.47

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.14

Y043-0442 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y043-0442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y043-0442?
Check Price and Availability of Y043-0442, 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 Y043-0442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y043-0442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y043-0442
  • 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 Y043-0442 available by request