1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole

C13H10N4O3S — CID 135203748

IUPAC1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole
SMILESCS(=O)c1nccc(-n2ccc3cc([N+](=O)[O-])ccc32)n1
InChIInChI=1S/C13H10N4O3S/c1-21(20)13-14-6-4-12(15-13)16-7-5-9-8-10(17(18)19)2-3-11(9)16/h2-8H,1H3
InChIKeyHUMPGOOGIHOGSS-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.07
Rot. Bonds3

About 1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole

1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole (PubChem CID 135203748) has the molecular formula C13H10N4O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole.

Molecular Properties

Compound Name1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole
PubChem CID135203748
Molecular FormulaC13H10N4O3S
Molecular Weight302.32 g/mol
Exact Mass302.05
IUPAC Name1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole
SMILESCS(=O)c1nccc(-n2ccc3cc([N+](=O)[O-])ccc32)n1
InChIInChI=1S/C13H10N4O3S/c1-21(20)13-14-6-4-12(15-13)16-7-5-9-8-10(17(18)19)2-3-11(9)16/h2-8H,1H3
InChIKeyHUMPGOOGIHOGSS-UHFFFAOYSA-N
XLogP2.07
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole?
The IUPAC name of 1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole (CID 135203748) is 1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole.
What is the SMILES notation for 1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole?
The canonical SMILES for 1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole is CS(=O)c1nccc(-n2ccc3cc([N+](=O)[O-])ccc32)n1.
What is the InChIKey of 1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole?
The InChIKey is HUMPGOOGIHOGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-21(20)13-14-6-4-12(15-13)16-7-5-9-8-10(17(18)19)2-3-11(9)16/h2-8H,1H3.
What are the key properties of 1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole?
1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole has a molecular weight of 302.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole is sourced from PubChem (CID 135203748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).