3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one

C21H20N4O3S — CID 129104241

IUPAC3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one
SMILESCc1ncc(-c2ccc3c(c2)N(c2ccc(S(C)(=O)=O)cn2)C(=O)C3(C)C)cn1
InChIInChI=1S/C21H20N4O3S/c1-13-22-10-15(11-23-13)14-5-7-17-18(9-14)25(20(26)21(17,2)3)19-8-6-16(12-24-19)29(4,27)28/h5-12H,1-4H3
InChIKeyZJLRBOYZIHMYQE-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.21
Rot. Bonds3

About 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one

3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one (PubChem CID 129104241) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one
PubChem CID129104241
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one
SMILESCc1ncc(-c2ccc3c(c2)N(c2ccc(S(C)(=O)=O)cn2)C(=O)C3(C)C)cn1
InChIInChI=1S/C21H20N4O3S/c1-13-22-10-15(11-23-13)14-5-7-17-18(9-14)25(20(26)21(17,2)3)19-8-6-16(12-24-19)29(4,27)28/h5-12H,1-4H3
InChIKeyZJLRBOYZIHMYQE-UHFFFAOYSA-N
XLogP3.21
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one?
The IUPAC name of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one (CID 129104241) is 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one.
What is the SMILES notation for 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one?
The canonical SMILES for 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one is Cc1ncc(-c2ccc3c(c2)N(c2ccc(S(C)(=O)=O)cn2)C(=O)C3(C)C)cn1.
What is the InChIKey of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one?
The InChIKey is ZJLRBOYZIHMYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-22-10-15(11-23-13)14-5-7-17-18(9-14)25(20(26)21(17,2)3)19-8-6-16(12-24-19)29(4,27)28/h5-12H,1-4H3.
What are the key properties of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one?
3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one has a molecular weight of 408.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-methylsulfonyl-2-pyridinyl)indol-2-one is sourced from PubChem (CID 129104241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).