1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C16H14N2O2S — CID 2376600

IUPAC1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C16H14N2O2S/c1-11-16(12-6-2-3-7-13(12)17-11)14(19)10-21-15-8-4-5-9-18(15)20/h2-9,17H,10H2,1H3
InChIKeyTWSKXSTWGPLQCX-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.08
Rot. Bonds4

About 1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2376600) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2376600
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C16H14N2O2S/c1-11-16(12-6-2-3-7-13(12)17-11)14(19)10-21-15-8-4-5-9-18(15)20/h2-9,17H,10H2,1H3
InChIKeyTWSKXSTWGPLQCX-UHFFFAOYSA-N
XLogP3.08
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Nictindole
CID 65796
1-(2-methyl-1H-indol-3-yl)-2-(pyridin-2-ylsulfanyl)ethanone
CID 753522
Indothiazinone
CID 69252541
1-(2-methyl-1H-indol-3-yl)-2-[(4-methylphenyl)thio]ethanone
CID 937563
ITE-CONHMe
CID 118656024
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxamide
CID 162649227
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carbaldehyde
CID 162652396
2-(2-methyl-1H-indol-3-yl)-2-oxoethyl 4-methylpiperazine-1-carbodithioate
CID 757696
1-(2,6-dimethyl-1H-indol-3-yl)-2-(phenylsulfanyl)ethanone
CID 744311
1-(1H-Indol-3-yl)-2-thiomorpholin-4-yl-ethanone
CID 913332
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2453287
2-(1H-indol-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)acetamide
CID 3547608

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2376600) is 1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is Cc1[nH]c2ccccc2c1C(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is TWSKXSTWGPLQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-11-16(12-6-2-3-7-13(12)17-11)14(19)10-21-15-8-4-5-9-18(15)20/h2-9,17H,10H2,1H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 298.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2376600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).