1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione

C12H12N2O4S — CID 115967732

IUPAC1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
SMILESCCSCCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H12N2O4S/c1-2-19-6-5-13-10-4-3-8(14(17)18)7-9(10)11(15)12(13)16/h3-4,7H,2,5-6H2,1H3
InChIKeyUXIMMVFNGAFZJY-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.88
Rot. Bonds5

About 1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione

1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione (PubChem CID 115967732) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
PubChem CID115967732
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
SMILESCCSCCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H12N2O4S/c1-2-19-6-5-13-10-4-3-8(14(17)18)7-9(10)11(15)12(13)16/h3-4,7H,2,5-6H2,1H3
InChIKeyUXIMMVFNGAFZJY-UHFFFAOYSA-N
XLogP1.88
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione
CID 103071868
1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
CID 2828271
1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione
CID 21232194
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282
3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid
CID 82771259

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione?
The IUPAC name of 1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione (CID 115967732) is 1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione is CCSCCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione?
The InChIKey is UXIMMVFNGAFZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-19-6-5-13-10-4-3-8(14(17)18)7-9(10)11(15)12(13)16/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione?
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione has a molecular weight of 280.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione is sourced from PubChem (CID 115967732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).