E018-0612 Screening compound: 2-{3-[(4-chlorophenyl)sulfanyl]-1H-indole-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

E018-0612 Screening compound: 2-{3-[(4-chlorophenyl)sulfanyl]-1H-indole-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
E018-0612 Screening compound: 2-{3-[(4-chlorophenyl)sulfanyl]-1H-indole-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound E018-0612
2-{3-[(4-chlorophenyl)sulfanyl]-1H-indole-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

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

E018-0612

Molecular Formula

C24H19ClN2OS (C24 H19 ClN2 OS)

Compound Name

2-{3-[(4-chlorophenyl)sulfanyl]-1H-indole-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

IUPAC name

2-{3-[(4-chlorophenyl)sulfanyl]-1H-indole-2-carbonyl}-1234-tetrahydroisoquinoline

SMILES

O=C(c([nH]c1c2cccc1)c2Sc(cc1)ccc1Cl)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C24H19ClN2OS/c25-18-9-11-19(12-10-18)29-23-20-7-3-4-8-21(20)26-22(23)24(28)27-14-13-16-5-1-2-6-17(16)15-27/h1-12,26H,13-15H2

InChI Key

MMLRUKNIYCDOGD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14839198

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.95

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.784

Distribution Coefficient, logD

5.784

Water Solubility, LogSw

-6.14

Polar Surface Area

26.397

Acid Dissociation Constant (pKa)

14.70

Base Dissociation Constant (pKb)

-3.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

E018-0612 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 E018-0612 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E018-0612?
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What is the minimum amount of E018-0612 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E018-0612
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E018-0612
  • 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 E018-0612 available by request