1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone

C21H25N3O — CID 167316561

IUPAC1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone
SMILESCC(=O)c1cn(CC(C)(C)C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C21H25N3O/c1-13-7-16(17-9-22-15(3)23-10-17)8-18-19(14(2)25)11-24(20(13)18)12-21(4,5)6/h7-11H,12H2,1-6H3
InChIKeyRKZXNKCYYVFGQB-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.96
Rot. Bonds3

About 1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone

1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone (PubChem CID 167316561) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone
PubChem CID167316561
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone
SMILESCC(=O)c1cn(CC(C)(C)C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C21H25N3O/c1-13-7-16(17-9-22-15(3)23-10-17)8-18-19(14(2)25)11-24(20(13)18)12-21(4,5)6/h7-11H,12H2,1-6H3
InChIKeyRKZXNKCYYVFGQB-UHFFFAOYSA-N
XLogP4.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone?
The IUPAC name of 1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone (CID 167316561) is 1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone is CC(=O)c1cn(CC(C)(C)C)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone?
The InChIKey is RKZXNKCYYVFGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-13-7-16(17-9-22-15(3)23-10-17)8-18-19(14(2)25)11-24(20(13)18)12-21(4,5)6/h7-11H,12H2,1-6H3.
What are the key properties of 1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone?
1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone has a molecular weight of 335.45 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone is sourced from PubChem (CID 167316561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).