V017-0845 Screening compound: 4-(benzyloxy)-1-[(2Z)-but-2-en-1-yl]-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1H-indole

V017-0845 Screening compound: 4-(benzyloxy)-1-[(2Z)-but-2-en-1-yl]-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1H-indole
V017-0845 Screening compound: 4-(benzyloxy)-1-[(2Z)-but-2-en-1-yl]-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1H-indole alternative view

Chemical Structure Depiction of ChemDiv screening compound V017-0845
4-(benzyloxy)-1-[(2Z)-but-2-en-1-yl]-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1H-indole

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

V017-0845

Molecular Formula

C30H30N4O4 (C30 H30 N4 O4)

Compound Name

4-(benzyloxy)-1-[(2Z)-but-2-en-1-yl]-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1H-indole

IUPAC name

4-(benzyloxy)-1-[(2Z)-but-2-en-1-yl]-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1H-indole

SMILES

C/C=C\Cn(c(C(N(CC1)CCN1c(cc1)ccc1[N+]([O-])=O)=O)c1)c2c1c(OCc1ccccc1)ccc2

InChI

InChI=1S/C30H30N4O4/c1-2-3-16-33-27-10-7-11-29(38-22-23-8-5-4-6-9-23)26(27)21-28(33)30(35)32-19-17-31(18-20-32)24-12-14-25(15-13-24)34(36)37/h2-15,21H,16-20,22H2,1H3

InChI Key

GVUPCYGEARIJOV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14248072

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.550

Distribution Coefficient, logD

6.550

Water Solubility, LogSw

-5.87

Polar Surface Area

61.547

Acid Dissociation Constant (pKa)

28.47

Base Dissociation Constant (pKb)

-0.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.30

V017-0845 in Drug Discovery

Included in Screening Libraries

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

Indole Derivatives (10091 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with V017-0845 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V017-0845?
Check Price and Availability of V017-0845, 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 V017-0845 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V017-0845
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V017-0845
  • 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 V017-0845 available by request