D016-0550 Screening compound: 1-{5-[3-(azepan-1-yl)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl}ethan-1-one

D016-0550 Screening compound: 1-{5-[3-(azepan-1-yl)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl}ethan-1-one
D016-0550 Screening compound: 1-{5-[3-(azepan-1-yl)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D016-0550
1-{5-[3-(azepan-1-yl)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl}ethan-1-one

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

D016-0550

Molecular Formula

C27H34N2O3 (C27 H34 N2 O3)

Compound Name

1-{5-[3-(azepan-1-yl)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl}ethan-1-one

IUPAC name

1-{5-[3-(azepan-1-yl)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl}ethan-1-one

SMILES

CC(c(c1c2ccc(OCC(CN3CCCCCC3)O)c1)c(C)n2-c1ccc(C)cc1)=O

InChI

InChI=1S/C27H34N2O3/c1-19-8-10-22(11-9-19)29-20(2)27(21(3)30)25-16-24(12-13-26(25)29)32-18-23(31)17-28-14-6-4-5-7-15-28/h8-13,16,23,31H,4-7,14-15,17-18H2,1-3H3/t23-/m0/s1

InChI Key

SAQYAGCBQLIWHZ-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14810850

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.029

Distribution Coefficient, logD

3.681

Water Solubility, LogSw

-4.67

Polar Surface Area

44.191

Acid Dissociation Constant (pKa)

16.26

Base Dissociation Constant (pKb)

8.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

D016-0550 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D016-0550 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D016-0550?
Check Price and Availability of D016-0550, 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 D016-0550 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D016-0550
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D016-0550
  • 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 D016-0550 available by request