3,3-Dimethyl-1,3-dihydro-indol-2-one

HCID 313100

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Basic information

CAS: 19155-24-9
Standard SMILES: CC1(C)C(=O)Nc2ccccc21
InChIKey: KEZHRKOVLKUYCQ-UHFFFAOYSA-N
Molecular formula: C10H11NO
Average molar mass: 161.2 g/mol
Monoisotopic mass: 161.08406397

Names & identifiers

Preferred name: 3,3-Dimethyl-1,3-dihydro-indol-2-one
IUPAC: 3,3-dimethyl-1H-indol-2-one
English name: 1,3-Dihydro-3,3-dimethyl-2H-indol-2-one
Molecular formula: C10H11NO
Molecular weight: 161.2

Names & synonyms

3,3-Dimethyl-1,3-dihydro-indol-2-oneRefChem:485421801-797-53,3-dimethylindolin-2-one19155-24-93,3-dimethyl-1H-indol-2-one2H-Indol-2-one, 1,3-dihydro-3,3-dimethyl-3,3-Dimethyloxindole1,3-DIHYDRO-3,3-DIMETHYL-2H-INDOL-2-ONEMFCD001585493,3-Dimethyl-1,3-dihydro-2H-indol-2-one3,3-DIMETHYL-2,3-DIHYDRO-1H-INDOL-2-ONE

Show more names

Oxindole, 3,3-diMethyl-3,3-dimethyl-2-indolinone3,3-dimethyl-3H-indol-2-ol

2-Indolinone, 3,3-dimethyl-CHEMBL1643349NSC-2262003,3-dimethyl-indol-2-oneNSC2262003,3-dimethyl-1,3-dihydroindol-2-one3,3-Dimethyl oxindole3-Dimethyl-2-Indolinon

Database identifiers

CAS: 19155-24-9
PubChem CID: 313100
DTXSID: DTXSID20310375
ChEMBL: CHEMBL1643349
UNII: F59Z6X379E
EC Number: 801-797-5
Nikkaji: J113.028E

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 210

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP2.3

Physicochemical properties

Melting point: 154.3 °C · 154.3°C
Boiling point: 287.51 °C · 287.51°C (rough estimate)
Density: 1.078 · 1.078
refractive index: 1.52 · 1.5200 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 14.85 · 14.85±0.40(Predicted)
color: Yellow
InChI: InChI=1S/C10H11NO/c1-10(2)7-5-3-4-6-8(7)11-9(10)12/h3-6H,1-2H3,(H,11,12)
InChIKey: KEZHRKOVLKUYCQ-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(C)(C)C1=O
FDA UNII: 59 Z6X379E · F59Z6X379E
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

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, 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

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses3,3-Dimethyloxindole is used as an isoquinolin-1-amine based ROCK-I inhibitors. Also used in the preparation of a P2Y1 antagonists as effacacious antiplatelet agents.