3-Indolylacetone
Basic information
- CAS
1201-26-9- Standard SMILES
CC(=O)Cc1c[nH]c2ccccc12- InChIKey
LDVHYJKRIKBISQ-UHFFFAOYSA-N- Molecular formula
- C11H11NO
- Average molar mass
- 173.21 g/mol
- Monoisotopic mass
- 173.08406397
Overview
3-indolylacetone has been reported in Solanum lycopersicum with data available.
Names & identifiers
- Preferred name
- 3-Indolylacetone
- IUPAC
- 1-(1H-indol-3-yl)propan-2-one
- English name
- Indole-3-acetone
- Molecular formula
- C11H11NO
- Molecular weight
- 173.21
Names & synonyms
3-IndolylacetoneIndole-3-acetone1201-26-91-(1H-indol-3-yl)propan-2-one2-Propanone, 1-(1H-indol-3-yl)-3-(2-Oxopropyl)indoleIndol-3-yl-2-propanone2-Propanone, 1-indol-3-yl-3-acetonylindole1-(1H-indol-3-yl)-2-propanoneUNII-0YSP0BPC6X0YSP0BPC6X
Show more names
Indole-3-propanoneIndole-3-yl acetoneINDOLE-3-ACETONE (IAc)1-(1H-indol-3-yl)acetone
EINECS 214-855-4NSC 100751NSC-1007513-INDOLYLACETONE [MI](1H-INDOL-3-YL)ACETONDTXSID20152676RefChem:94422DTXCID9075167
Database identifiers
- CAS
1201-26-9- PubChem CID
- 70989
- DTXSID
DTXSID20152676- ChEMBL
CHEMBL1597141- UNII
- 0YSP0BPC6X
- EC Number
- 214-855-4
- Nikkaji
- J7.453E
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 32.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 202
Physicochemical properties
- Melting point
- 116 °C · 116°C
- Boiling point
- 303.86 °C · 303.86°C (rough estimate)
- Density
- 1.0898 · 1.0898 (rough estimate)
- refractive index
- 1.495 · 1.4950 (estimate)
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 16.67 · 16.67±0.30(Predicted)
- color
- tan
- InChI
- InChI=1S/C11H11NO/c1-8(13)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7,12H,6H2,1H3
- InChIKey
- LDVHYJKRIKBISQ-UHFFFAOYSA-N
- SMILES
- C(C1C2=C(NC=1)C=CC=C2)C(=O)C
- CAS DataBase Reference
- 1201 · 1201-26-9(CAS DataBase Reference)
- FDA UNII
- 0 YSP0BPC6X · 0YSP0BPC6X
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses3-Indolylacetone is an indole derivative that may act as a benzodiazepine receptor inhibitor.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
1 records
Compound notes
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