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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol
CID 156837404
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318628
(3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 167316544
(1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 172849736
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176786613
2-[3-acetyl-5-(2-cyanopyrazolo[1,5-a]pyrimidin-6-yl)-7-methylindol-1-yl]acetic acid
CID 156837492
CID 156837483
CID 156837483
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146435652
(1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-azabicyclo[4.1.0]heptane-3-carboxamide
CID 167316673
3-acetyl-7-methyl-1-propylindole-5-carboxylic acid
CID 83947911
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate
CID 135179501
1-[1-(3-hydroxypropyl)-5,7-dimethylindol-3-yl]ethanone
CID 83947605

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).