Basic information
- CAS
776-41-0- Standard SMILES
CCOC(=O)c1c[nH]c2ccccc12- InChIKey
XOUHVMVYFOXTMN-UHFFFAOYSA-N- Molecular formula
- C11H11NO2
- Average molar mass
- 189.21 g/mol
- Monoisotopic mass
- 189.07897859
Names & identifiers
- Preferred name
- Ethyl Indole-3-carboxylate
- IUPAC
- ethyl 1H-indole-3-carboxylate
- English name
- Ethyl indole-3-carboxylate
- Molecular formula
- C11H11NO2
- Molecular weight
- 189.21
Names & synonyms
Ethyl indole-3-carboxylateDTXSID70289769RefChem:596226DTXCID10240915805-824-1776-41-0ethyl 1H-indole-3-carboxylateIndole-3-carboxylic acid ethyl ester1H-indole-3-carboxylic acid ethyl esterMFCD002284541H-Indole-3-carboxylic acid, ethyl esterNSC 63796
Show more names
L-a-glycerylphosphorylcholine3-CARBETHOXYINDOLERARECHEM AL BI 0095SPECS AN-068/14539028lindole-3-ethylforMateindole-3-ethyl formateEthylIndole-3-carboxylate>
3-(Ethoxycarbonyl)indoleNSC63796UEW9VF3T3MNCIOpen2_000288SCHEMBL730525ethyl_indole_3_carboxylic_acidSCHEMBL4919209Ethyl indole-3-carboxylate CRS
Database identifiers
- CAS
776-41-0- PubChem CID
- 247965
- DTXSID
DTXSID70289769- ChEMBL
CHEMBL4855970- UNII
- UEW9VF3T3M
- EC Number
- 805-824-1
- Nikkaji
- J291.454I
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 120 · 120-124 °C
- Boiling point
- 342.4 · 342.4±15.0 °C(Predicted)
- Density
- 1.21 · 1.210±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- Solid
- pka
- 15.42 · 15.42±0.30(Predicted)
- color
- Light yellow to Brown
- InChI
- 1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3
- InChIKey
- XOUHVMVYFOXTMN-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1c[nH]c2ccccc12
- CAS DataBase Reference
- 776 · 776-41-0(CAS DataBase Reference)
- FDA UNII
- 9 VF3T3M · UEW9VF3T3M
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesEthyl Indole-3-carboxylate is a compound that has been isolated from the south China sea sponge, Xetospongia testudinaria.
UsesReactant for preparation of:Indole-based heterocycles for synthesis of indole-based p38 inhibitors and graminesGlycine receptor ligandsInhibitors of Human 5-LipoxygenaseAntimicrobial agents
Upstream & downstream products
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
上海哲研生物科技有限公司
Related reactions
7 records
Compound notes
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