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
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 Key
MDL Number (MFCD)
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
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)