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Screening compounds

Roquefortine E

Also known as RoquefortineE, Roquefortin E

CAS 871982-52-4Formula C27H31N5O2Molar mass 457.58 g/mol
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Roquefortine E chemical structure, C27H31N5O2, CAS 871982-52-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
871982-52-4
Formula
C27H31N5O2
Molar mass
457.58 g/mol
HS code
293359
Category
Screening compounds

What is Roquefortine E?

Plain description, key identifiers and synonyms

Roquefortine E is a pyrroloindole.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,4E,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CAS number
871982-52-4 CAS number cross-checked
Molecular formula
C27H31N5O2
MDL number
MFCD11111618
InChIKey
YOEIOWQHMDDCDD-HJILTBFVSA-N
InChI
InChI=1S/C27H31N5O2/c1-7-25(3,4)21-18(28-15-29-21)13-19-23(34)32-20(22(33)30-19)14-27(26(5,6)8-2)16-11-9-10-12-17(16)31-24(27)32/h7-13,15,20,24,31H,1-2,14H2,3-6H3,(H,28,29)(H,30,33)/b19-13+/t20-,24-,27+/m0/s1
Canonical SMILES
C=CC(C)(C)c1[nH]cnc1C=C1NC(=O)C2CC3(C(C)(C)C=C)c4ccccc4NC3N2C1=O
Isomeric SMILES
CC(C)(C=C)C1=C(N=CN1)/C=C/2\C(=O)N3[C@@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2

Synonyms

  • RoquefortineE
  • Roquefortin E

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
457.58 g/molcalc.
Exact mass
457.2478 Dacalc.
LogP (octanol/water)
3.85calc.
Topological polar surface area
90.12 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
5calc.
Heavy atoms
34calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.37calc.
Formal charge
0calc.
Stereocentres
3calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1NC(=Cc2c[nH]cn2)C(=O)N2C1CC1c3ccccc3NC12

O=C1NC(=Cc2c[nH]cn2)C(=O)N2C1CC1c3ccccc3NC12

5 rings, 24 atoms.

3 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Roquefortine E suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 2 suppliers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

2 suppliers in 2 countries

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Roquefortine E price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Roquefortine E is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Roquefortine E is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Roquefortine E, based on the data on this page

What is Roquefortine E?

Roquefortine E is a pyrroloindole.

What is the CAS number of Roquefortine E?

The CAS registry number of Roquefortine E is 871982-52-4.

What is the molecular formula and weight of Roquefortine E?

The molecular formula of Roquefortine E is C27H31N5O2 and its molar mass is 457.58 g/mol.

What is Roquefortine E used for?

Known uses and roles of Roquefortine E include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Roquefortine E hazardous?

No GHS hazard classification for Roquefortine E is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Roquefortine E?

Roquefortine E is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Roquefortine E?

CompoundList lists 2 suppliers of Roquefortine E in Australia and Germany. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Roquefortine E?

Suppliers quote Roquefortine E on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Roquefortine E

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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