3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one

C16H15NO3S — CID 2950920

IUPAC3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one
SMILESCc1cc(C)c2c(c1)NC(=O)C2(O)CC(=O)c1cccs1
InChIInChI=1S/C16H15NO3S/c1-9-6-10(2)14-11(7-9)17-15(19)16(14,20)8-12(18)13-4-3-5-21-13/h3-7,20H,8H2,1-2H3,(H,17,19)
InChIKeyNDNYEMCSGWHEIG-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.78
Rot. Bonds3

About 3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one

3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one (PubChem CID 2950920) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one
PubChem CID2950920
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one
SMILESCc1cc(C)c2c(c1)NC(=O)C2(O)CC(=O)c1cccs1
InChIInChI=1S/C16H15NO3S/c1-9-6-10(2)14-11(7-9)17-15(19)16(14,20)8-12(18)13-4-3-5-21-13/h3-7,20H,8H2,1-2H3,(H,17,19)
InChIKeyNDNYEMCSGWHEIG-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one?
The IUPAC name of 3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one (CID 2950920) is 3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one.
What is the SMILES notation for 3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one?
The canonical SMILES for 3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one is Cc1cc(C)c2c(c1)NC(=O)C2(O)CC(=O)c1cccs1.
What is the InChIKey of 3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one?
The InChIKey is NDNYEMCSGWHEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-9-6-10(2)14-11(7-9)17-15(19)16(14,20)8-12(18)13-4-3-5-21-13/h3-7,20H,8H2,1-2H3,(H,17,19).
What are the key properties of 3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one?
3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one has a molecular weight of 301.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one is sourced from PubChem (CID 2950920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).