8017-5046 Screening compound: 1'-(3-nitrophenyl)-2,5'-dioxo-1-prop-2-yn-1-yl-2'-(1H-pyrrol-1-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

8017-5046 Screening compound: 1'-(3-nitrophenyl)-2,5'-dioxo-1-prop-2-yn-1-yl-2'-(1H-pyrrol-1-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile
8017-5046 Screening compound: 1'-(3-nitrophenyl)-2,5'-dioxo-1-prop-2-yn-1-yl-2'-(1H-pyrrol-1-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5046
1'-(3-nitrophenyl)-2,5'-dioxo-1-prop-2-yn-1-yl-2'-(1H-pyrrol-1-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

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

8017-5046

Molecular Formula

C30H21N5O4 (C30 H21 N5 O4)

Compound Name

1'-(3-nitrophenyl)-2,5'-dioxo-1-prop-2-yn-1-yl-2'-(1H-pyrrol-1-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

IUPAC name

1'-(3-nitrophenyl)-25'-dioxo-1-(prop-2-yn-1-yl)-2'-(1H-pyrrol-1-yl)-125'6'7'8'-hexahydro-1'H-spiro[indole-34'-quinoline]-3'-carbonitrile

SMILES

C#CCN(C(C1(C2=C3CCCC2=O)C(C#N)=C(n2cccc2)N3c2cccc([N+]([O-])=O)c2)=O)c2c1cccc2

InChI

InChI=1S/C30H21N5O4/c1-2-15-33-24-12-4-3-11-22(24)30(29(33)37)23(19-31)28(32-16-5-6-17-32)34(25-13-8-14-26(36)27(25)30)20-9-7-10-21(18-20)35(38)39/h1,3-7,9-12,16-18H,8,13-15H2/t30-/m1/s1

InChI Key

TTXRIFNXBZLGKU-SSEXGKCCSA-N

MDL Number (MFCD)

MFCD06017408

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.520

Distribution Coefficient, logD

4.520

Water Solubility, LogSw

-4.54

Polar Surface Area

85.654

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

-4.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.67

8017-5046 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-5046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5046?
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What is the minimum amount of 8017-5046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5046
  • 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 8017-5046 available by request