3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one

C17H16N4O3S — CID 58584609

IUPAC3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one
SMILESCc1cn2ncnc(C3C(=O)Nc4cc(S(C)(=O)=O)ccc43)c2c1C
InChIInChI=1S/C17H16N4O3S/c1-9-7-21-16(10(9)2)15(18-8-19-21)14-12-5-4-11(25(3,23)24)6-13(12)20-17(14)22/h4-8,14H,1-3H3,(H,20,22)
InChIKeyYLLXGVUSRLCGBO-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.83
Rot. Bonds2

About 3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one

3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one (PubChem CID 58584609) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one
PubChem CID58584609
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one
SMILESCc1cn2ncnc(C3C(=O)Nc4cc(S(C)(=O)=O)ccc43)c2c1C
InChIInChI=1S/C17H16N4O3S/c1-9-7-21-16(10(9)2)15(18-8-19-21)14-12-5-4-11(25(3,23)24)6-13(12)20-17(14)22/h4-8,14H,1-3H3,(H,20,22)
InChIKeyYLLXGVUSRLCGBO-UHFFFAOYSA-N
XLogP1.83
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one?
The IUPAC name of 3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one (CID 58584609) is 3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one?
The canonical SMILES for 3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one is Cc1cn2ncnc(C3C(=O)Nc4cc(S(C)(=O)=O)ccc43)c2c1C.
What is the InChIKey of 3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one?
The InChIKey is YLLXGVUSRLCGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-9-7-21-16(10(9)2)15(18-8-19-21)14-12-5-4-11(25(3,23)24)6-13(12)20-17(14)22/h4-8,14H,1-3H3,(H,20,22).
What are the key properties of 3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one?
3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one has a molecular weight of 356.41 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-6-methylsulfonyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 58584609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).