(3S)-3-hydroxy-3-[2-(methylamino)ethyl]-1H-indol-2-one

Details

• Internal ID: 6c81935a-9cde-4ac9-946a-59808436b586
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolines
• IUPAC Name: (3S)-3-hydroxy-3-[2-(methylamino)ethyl]-1H-indol-2-one
• SMILES (Canonical): CNCCC1(C2=CC=CC=C2NC1=O)O
• SMILES (Isomeric): CNCC[C@@]1(C2=CC=CC=C2NC1=O)O
• InChI: InChI=1S/C11H14N2O2/c1-12-7-6-11(15)8-4-2-3-5-9(8)13-10(11)14/h2-5,12,15H,6-7H2,1H3,(H,13,14)/t11-/m0/s1
• InChI Key: ZCPFUYXRGAKFRP-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₂O₂
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.105527694 g/mol
• Topological Polar Surface Area (TPSA): 61.40 Ų
• XlogP: 0.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.36%	91.11%
CHEMBL4208	P20618	Proteasome component C5	94.00%	90.00%
CHEMBL2581	P07339	Cathepsin D	93.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.28%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	84.71%	98.59%
CHEMBL222	P23975	Norepinephrine transporter	84.28%	96.06%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.49%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.15%	85.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.09%	90.24%

Plants that contains it

• Arundo donax

Cross-Links

• PubChem: 5325568
• LOTUS: LTS0101786
• wikiData: Q105371343