3-Formyl-1H-indole-5-carbonitrile

HCID 28504CAS 17380-18-6
Substructure searchFind similar structures

Basic information

Standard SMILES
N#Cc1ccc2[nH]cc(C=O)c2c1
InChIKey
NVBCFOQYDFKXJJ-UHFFFAOYSA-N
Molecular formula
C10H6N2O
Average molar mass
170.17 g/mol
Monoisotopic mass
170.04801281

Names & identifiers

Preferred name
3-Formyl-1H-indole-5-carbonitrile
IUPAC
3-formyl-1H-indole-5-carbonitrile
English name
5-CYANOINDOLE-3-CARBOXALDEHYDE
Molecular formula
C10H6N2O
Molecular weight
170.17

Names & synonyms

3-formyl-1H-indole-5-carbonitrileRefChem:502035626-842-417380-18-65-Cyanoindole-3-carboxyaldehyde5-Cyanoindole-3-carboxaldehyde1H-Indole-5-carbonitrile, 3-formyl-3-Formylindole-5-carbonitrile5-Cyano-3-formyl indoleMFCD01719101INDOLE-5-CARBONITRILE, 3-FORMYL-3-Formyl-5-cyano-1H-indole
Show more names
3-Formyl-1H<RARECHEM AH BS 00945-CYANOINDOLE-3-ALDEHYDE3-formyl-indole-5-carbonitril
SCHEMBL2535253DTXSID001696615-Cyano-1H-indole-3-carboxaldehydeAKOS005259085CS-W019424SB15258NCGC00337484-01SY056966

Database identifiers

CAS
17380-18-6
PubChem CID
28504
DTXSID
DTXSID00169661
EC Number
626-842-4
Nikkaji
J3.801.090E

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
56.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
13

Physicochemical properties

Melting point
248 · 248-253 °C
Boiling point
429.6 · 429.6±25.0 °C(Predicted)
Density
1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
form
Solid
pka
14.12 · 14.12±0.30(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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

PPE
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk
3
hs_code
2933998090
risk_code
20/21/22-36/37/38-43
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

Uses• ;Reactant for synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators1• ;Reactant for enantioselective preparation of antifungal agents2• ;Reactant for synthesis of indole- and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-13• ;Reactant for preparation of indolyl alkenes from microwave-enhanced Knoevenagel condensation as antibacterial agents4• ;Reactant for preparation of indolecarboxamide derivatives as antitumor agents5• ;Reactant for synthesis of a selective serotonin reuptake inhibitor6

UsesReactant for synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulatorsReactant for enantioselective preparation of antifungal agentsReactant for synthesis of indole- and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1Reactant for preparation of indolyl alkenes from microwave-enhanced Knoevenagel condensation as antibacterial agentsReactant for preparation of indolecarboxamide derivatives as antitumor agentsReactant for synthesis of a selective serotonin reuptake inhibitor

Upstream & downstream products

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [email protected]
上海策嵘生物科技有限公司[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]

Related reactions

10 records
New reaction record

Linked notes

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