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Screening compounds

Chimonanthine

Also known as Chimonanthin, 1-Demethylcalycanthidine, 3a,3'a(1H,1'H)-Bipyrrolo(2,3-b)indole, 2,2',3,3',8,8',8a,8'a-octahydro-1,1'-dimethyl-, (3aS,3a'S,8aS,8a'S)-

CAS 5545-89-1Formula C22H26N4Molar mass 346.48 g/mol
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Chimonanthine chemical structure, C22H26N4, CAS 5545-89-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
5545-89-1
Formula
C22H26N4
Molar mass
346.48 g/mol
HS code
293399
Category
Screening compounds

What is Chimonanthine?

Plain description, key identifiers and synonyms

(-)-chimonanthine is the (3aS,3a'S,8aS,8a'S)-stereoisomer of chimonanthine. It is an enantiomer of a (+)-chimonanthine.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CAS number
5545-89-1 CAS number cross-checked
Molecular formula
C22H26N4
UNII
97C4UE479O
InChIKey
HOYXPMHLHJOGHD-FNAHDJPLSA-N
InChI
InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1
Canonical SMILES
CN1CCC2(C34CCN(C)C3Nc3ccccc34)c3ccccc3NC12
Isomeric SMILES
CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4NC6=CC=CC=C56)C

Synonyms

  • Chimonanthin
  • 1-Demethylcalycanthidine
  • 3a,3'a(1H,1'H)-Bipyrrolo(2,3-b)indole, 2,2',3,3',8,8',8a,8'a-octahydro-1,1'-dimethyl-, (3aS,3a'S,8aS,8a'S)-
  • (3aR,8bR)-8b-((3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo(2,3-b)indol-8b-yl)-3-methyl-1,2,3a,4-tetrahydropyrrolo(2,3-b)indole
  • 3-methyl-8b-(3-methyl-1,2,3a,4-tetrahydropyrrolo(2,3-b)indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo(2,3-b)indole
  • (-)-Chimonanthine
  • Calycanthidine, 1-demethyl-
  • (3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
  • (3aS,3'aS,8aS,8'aS)-2,2',3,3',8,8',8a,8'a-Octahydro-1,1'-dimethyl-3a,3'a(1H,1'H)-bipyrrolo[2,3-b]indole
  • L-Chimonanthine
  • (3aS,3a'S,8aS,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole
  • (3aS,3'aS,8aS,8'aS)-1,1'-Dimethyl-2,2',3,3',8,8',8a,8'a-octahydro-1H,1'H-3a,3'a-bipyrrolo[2,3-b]indole
  • 3A,3'a(1H,1'h)-bipyrrolo(2,3-b)indole, 2,2',3,3',8,8',8a,8'a-octahydro-1,1'-dimethyl-, (3as,3'as,8as,8'as)-

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
346.48 g/molcalc.
Exact mass
346.2157 Dacalc.
LogP (octanol/water)
3.04calc.
Topological polar surface area
30.54 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
1calc.
Heavy atoms
26calc.
Rings
6calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.46calc.
Formal charge
0calc.
Stereocentres
4calc.
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, c1ccc2c(c1)NC1NCCC21C12CCNC1Nc1ccccc12

c1ccc2c(c1)NC1NCCC21C12CCNC1Nc1ccccc12

6 rings, 24 atoms.

4 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.

Chimonanthine suppliers

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Chimonanthine 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 Chimonanthine is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Chimonanthine, based on the data on this page

What is Chimonanthine?

(-)-chimonanthine is the (3aS,3a'S,8aS,8a'S)-stereoisomer of chimonanthine. It is an enantiomer of a (+)-chimonanthine.

What is the CAS number of Chimonanthine?

The CAS registry number of Chimonanthine is 5545-89-1.

What is the molecular formula and weight of Chimonanthine?

The molecular formula of Chimonanthine is C22H26N4 and its molar mass is 346.48 g/mol.

What is Chimonanthine used for?

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

Is Chimonanthine hazardous?

No GHS hazard classification for Chimonanthine 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 Chimonanthine?

Chimonanthine is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Chimonanthine?

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What is the price of Chimonanthine?

Suppliers quote Chimonanthine 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 Chimonanthine

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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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