1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one

C21H15NO2S — CID 132606635

IUPAC1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2C1(O)C#Cc1ccsc1
InChIInChI=1S/C21H15NO2S/c23-20-21(24,12-10-17-11-13-25-15-17)18-8-4-5-9-19(18)22(20)14-16-6-2-1-3-7-16/h1-9,11,13,15,24H,14H2
InChIKeyCQQRVJFNSLIVAO-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.53
Rot. Bonds2

About 1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one

1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one (PubChem CID 132606635) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one
PubChem CID132606635
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2C1(O)C#Cc1ccsc1
InChIInChI=1S/C21H15NO2S/c23-20-21(24,12-10-17-11-13-25-15-17)18-8-4-5-9-19(18)22(20)14-16-6-2-1-3-7-16/h1-9,11,13,15,24H,14H2
InChIKeyCQQRVJFNSLIVAO-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-Chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
CID 2915811
3-hydroxy-1-methyl-3-[2-oxo-2-(thiophen-2-yl)ethyl]-1,3-dihydro-2H-indol-2-one
CID 2877111
3-Hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 5149995
FC 214
CID 33355
2-Thiopheneacetamide, N-(2-dimethylaminoethyl)-alpha,N-diphenyl-alpha-hydroxy-, hydrochloride
CID 212760
1-(4-Chlorobenzyl)-3-hydroxy-3-(thiophene-2-carbonyl)indolin-2-one
CID 54584569
1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 2927656
1-(2-chlorobenzyl)-3-hydroxy-3-[2-oxo-2-(2-thienyl)ethyl]-1,3-dihydro-2H-indol-2-one
CID 2915388
1-Heptyl-3-[5-(1-heptyl-3-hydroxy-2-oxo-indolin-3-yl)-2-thienyl]-3-hydroxy-indolin-2-one
CID 383509
1-(4-fluorobenzyl)-3-hydroxy-3-[2-oxo-2-(2-thienyl)ethyl]-1,3-dihydro-2H-indol-2-one
CID 5303835
(3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one
CID 102494369
(3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one
CID 134955283

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one?
The IUPAC name of 1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one (CID 132606635) is 1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one?
The canonical SMILES for 1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one is O=C1N(Cc2ccccc2)c2ccccc2C1(O)C#Cc1ccsc1.
What is the InChIKey of 1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one?
The InChIKey is CQQRVJFNSLIVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S/c23-20-21(24,12-10-17-11-13-25-15-17)18-8-4-5-9-19(18)22(20)14-16-6-2-1-3-7-16/h1-9,11,13,15,24H,14H2.
What are the key properties of 1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one?
1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one has a molecular weight of 345.42 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one is sourced from PubChem (CID 132606635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).