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

C15H11F2NO2S — CID 80747613

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione
SMILESCCc1ccc(CN2C(=O)C(=O)c3cc(F)c(F)cc32)s1
InChIInChI=1S/C15H11F2NO2S/c1-2-8-3-4-9(21-8)7-18-13-6-12(17)11(16)5-10(13)14(19)15(18)20/h3-6H,2,7H2,1H3
InChIKeyXQEMZTQGKSPRPQ-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.32
Rot. Bonds3

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

1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione (PubChem CID 80747613) has the molecular formula C15H11F2NO2S and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione
PubChem CID80747613
Molecular FormulaC15H11F2NO2S
Molecular Weight307.32 g/mol
Exact Mass307.05
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione
SMILESCCc1ccc(CN2C(=O)C(=O)c3cc(F)c(F)cc32)s1
InChIInChI=1S/C15H11F2NO2S/c1-2-8-3-4-9(21-8)7-18-13-6-12(17)11(16)5-10(13)14(19)15(18)20/h3-6H,2,7H2,1H3
InChIKeyXQEMZTQGKSPRPQ-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzothiophen-2-ylmethyl)-5-iodo-indoline-2,3-dione
CID 11796320
1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2-yl]-2,2,2-trifluoroethan-1-one
CID 25023801
1-(2-thienylmethyl)-1H-indole-2,3-dione
CID 2996126
1-[2-(phenylsulfonyl)ethyl]-1H-indole-2,3-dione
CID 8056910
1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2-yl]-2,2-difluoroethan-1-one
CID 25023808
1-Ethyl-5-fluoro-1h-indole-2,3-dione
CID 4736863
1-(2-thienylcarbonyl)-2,3-dihydro-4(1H)-quinolinone
CID 683443
5-(2-Thienyl)-1H-indole-2,3-dione
CID 14810154
1-Benzo[b]thiophen-2-ylmethyl-5-fluoro-1H-indole-2,3-dione
CID 44398207
1-methyl-3-[2-oxo-2-(2-thienyl)ethylidene]-1,3-dihydro-2H-indol-2-one
CID 2199895
2,3-Dihydroindol-1-yl-(5-ethyl-4-methylthiophen-2-yl)methanone
CID 2576382
1-(2-Methyl-2,3-dihydroindol-1-yl)-2-thiophen-2-ylethanone
CID 2971209

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione (CID 80747613) is 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione is CCc1ccc(CN2C(=O)C(=O)c3cc(F)c(F)cc32)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione?
The InChIKey is XQEMZTQGKSPRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO2S/c1-2-8-3-4-9(21-8)7-18-13-6-12(17)11(16)5-10(13)14(19)15(18)20/h3-6H,2,7H2,1H3.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione?
1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione has a molecular weight of 307.32 g/mol, XLogP of 3.32, 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]-5,6-difluoroindole-2,3-dione is sourced from PubChem (CID 80747613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).