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

C22H21N3O3S — CID 129104353

IUPAC3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one
SMILESCc1ncc(-c2ccc3c(c2)N(c2cccc(S(C)(=O)=O)c2)C(=O)C3(C)C)cn1
InChIInChI=1S/C22H21N3O3S/c1-14-23-12-16(13-24-14)15-8-9-19-20(10-15)25(21(26)22(19,2)3)17-6-5-7-18(11-17)29(4,27)28/h5-13H,1-4H3
InChIKeyUFJAQZCQSQPJMA-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.81
Rot. Bonds3

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

3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one (PubChem CID 129104353) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one
PubChem CID129104353
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one
SMILESCc1ncc(-c2ccc3c(c2)N(c2cccc(S(C)(=O)=O)c2)C(=O)C3(C)C)cn1
InChIInChI=1S/C22H21N3O3S/c1-14-23-12-16(13-24-14)15-8-9-19-20(10-15)25(21(26)22(19,2)3)17-6-5-7-18(11-17)29(4,27)28/h5-13H,1-4H3
InChIKeyUFJAQZCQSQPJMA-UHFFFAOYSA-N
XLogP3.81
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one?
The IUPAC name of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one (CID 129104353) is 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one.
What is the SMILES notation for 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one?
The canonical SMILES for 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one is Cc1ncc(-c2ccc3c(c2)N(c2cccc(S(C)(=O)=O)c2)C(=O)C3(C)C)cn1.
What is the InChIKey of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one?
The InChIKey is UFJAQZCQSQPJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-23-12-16(13-24-14)15-8-9-19-20(10-15)25(21(26)22(19,2)3)17-6-5-7-18(11-17)29(4,27)28/h5-13H,1-4H3.
What are the key properties of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one?
3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one has a molecular weight of 407.50 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-methylsulfonylphenyl)indol-2-one is sourced from PubChem (CID 129104353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).