4513-1334 Screening compound: 1-{3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-1H-indol-1-yl}-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

4513-1334 Screening compound: 1-{3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-1H-indol-1-yl}-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
4513-1334 Screening compound: 1-{3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-1H-indol-1-yl}-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4513-1334
1-{3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-1H-indol-1-yl}-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

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

4513-1334

Molecular Formula

C35H43N3O4 (C35 H43 N3 O4)

Compound Name

1-{3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-1H-indol-1-yl}-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

IUPAC name

1-{3-[11-bis(4-methoxyphenyl)but-1-en-2-yl]-1H-indol-1-yl}-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

SMILES

CCC(c1cn(CC(CN2CCN(CCO)CC2)O)c2c1cccc2)=C(c(cc1)ccc1OC)c(cc1)ccc1OC

InChI

InChI=1S/C35H43N3O4/c1-4-31(35(26-9-13-29(41-2)14-10-26)27-11-15-30(42-3)16-12-27)33-25-38(34-8-6-5-7-32(33)34)24-28(40)23-37-19-17-36(18-20-37)21-22-39/h5-16,25,28,39-40H,4,17-24H2,1-3H3/t28-/m1/s1

InChI Key

DYWOHBWEOVFXIR-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD02946569

Chemical and Physical Properties

Saltdata

2HCl

Molecular Weight

569.74

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.167

Distribution Coefficient, logD

4.753

Water Solubility, LogSw

-4.98

Polar Surface Area

57.585

Acid Dissociation Constant (pKa)

14.97

Base Dissociation Constant (pKb)

7.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.10

4513-1334 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4513-1334 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4513-1334?
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What is the minimum amount of 4513-1334 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4513-1334
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4513-1334
  • 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 4513-1334 available by request