1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione

C17H17NO2S — CID 61354644

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione
SMILESCCc1ccc(CN2C(=O)C(=O)c3c(C)cc(C)cc32)s1
InChIInChI=1S/C17H17NO2S/c1-4-12-5-6-13(21-12)9-18-14-8-10(2)7-11(3)15(14)16(19)17(18)20/h5-8H,4,9H2,1-3H3
InChIKeyCJIPAWOUXWPEAZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.66
Rot. Bonds3

About 1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione

1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione (PubChem CID 61354644) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione
PubChem CID61354644
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione
SMILESCCc1ccc(CN2C(=O)C(=O)c3c(C)cc(C)cc32)s1
InChIInChI=1S/C17H17NO2S/c1-4-12-5-6-13(21-12)9-18-14-8-10(2)7-11(3)15(14)16(19)17(18)20/h5-8H,4,9H2,1-3H3
InChIKeyCJIPAWOUXWPEAZ-UHFFFAOYSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione (CID 61354644) is 1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione is CCc1ccc(CN2C(=O)C(=O)c3c(C)cc(C)cc32)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione?
The InChIKey is CJIPAWOUXWPEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-4-12-5-6-13(21-12)9-18-14-8-10(2)7-11(3)15(14)16(19)17(18)20/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione?
1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione has a molecular weight of 299.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione is sourced from PubChem (CID 61354644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).