3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one

C35H37F3N6O3 — CID 159793635

IUPAC3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one
SMILESCOCCN1C(=O)C(C)(C)c2ccc(-c3cnc(C)nc3)cc21.Cc1ncc(-c2ccc3c(c2)N(CC(F)(F)F)C(=O)C3(C)C)cn1
InChIInChI=1S/C18H21N3O2.C17H16F3N3O/c1-12-19-10-14(11-20-12)13-5-6-15-16(9-13)21(7-8-23-4)17(22)18(15,2)3;1-10-21-7-12(8-22-10)11-4-5-13-14(6-11)23(9-17(18,19)20)15(24)16(13,2)3/h5-6,9-11H,7-8H2,1-4H3;4-8H,9H2,1-3H3
InChIKeyNIWRMFWUTMIJEV-UHFFFAOYSA-N
MW646.71 g/mol
LogP6.36
Rot. Bonds6

About 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one

3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one (PubChem CID 159793635) has the molecular formula C35H37F3N6O3 and a molecular weight of 646.71 g/mol. Its IUPAC name is 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one
PubChem CID159793635
Molecular FormulaC35H37F3N6O3
Molecular Weight646.71 g/mol
Exact Mass646.29
IUPAC Name3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one
SMILESCOCCN1C(=O)C(C)(C)c2ccc(-c3cnc(C)nc3)cc21.Cc1ncc(-c2ccc3c(c2)N(CC(F)(F)F)C(=O)C3(C)C)cn1
InChIInChI=1S/C18H21N3O2.C17H16F3N3O/c1-12-19-10-14(11-20-12)13-5-6-15-16(9-13)21(7-8-23-4)17(22)18(15,2)3;1-10-21-7-12(8-22-10)11-4-5-13-14(6-11)23(9-17(18,19)20)15(24)16(13,2)3/h5-6,9-11H,7-8H2,1-4H3;4-8H,9H2,1-3H3
InChIKeyNIWRMFWUTMIJEV-UHFFFAOYSA-N
XLogP6.36
TPSA101.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one with MolForge

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Related Compounds

N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964555
3,3-Dimethyl-6-(2-methylpyrimidin-5-yl)-1-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]indol-2-one
CID 129104124
3,3-Dimethyl-6-(2-methylpyrimidin-5-YL)-1-(6-morpholinopyrazin-2-YL)indolin-2-one
CID 129104129
3,3-Dimethyl-6-(2-methylpyrimidin-5-yl)-1-(5-morpholin-4-yl-3-pyridinyl)indol-2-one
CID 129104140
3,3-Dimethyl-6-(2-methylpyrimidin-5-yl)-1-(4-morpholin-4-ylpyrimidin-2-yl)indol-2-one
CID 129104149
3,3-Dimethyl-6-(2-methylpyrimidin-5-yl)-1-(6-pyrrolidin-1-ylpyrazin-2-yl)indol-2-one
CID 129104160
Ent1-IN-1
CID 129104212
3,3-Dimethyl-1-(5-methyl-6-morpholin-4-ylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one
CID 129104258
5-[3,3-Dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-2-one
CID 129104273
3,3-Dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2-morpholin-4-ylpyrimidin-4-yl)indol-2-one
CID 129104288
3-[6-[3,3-Dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-3-methylpyrazin-2-yl]-1,3-oxazolidin-2-one
CID 129104300
3,3-Dimethyl-1-[5-(2-methylimidazol-1-yl)pyrazin-2-yl]-6-(2-methylpyrimidin-5-yl)indol-2-one
CID 129126865

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one?
The IUPAC name of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one (CID 159793635) is 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one.
What is the SMILES notation for 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one?
The canonical SMILES for 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one is COCCN1C(=O)C(C)(C)c2ccc(-c3cnc(C)nc3)cc21.Cc1ncc(-c2ccc3c(c2)N(CC(F)(F)F)C(=O)C3(C)C)cn1.
What is the InChIKey of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one?
The InChIKey is NIWRMFWUTMIJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.C17H16F3N3O/c1-12-19-10-14(11-20-12)13-5-6-15-16(9-13)21(7-8-23-4)17(22)18(15,2)3;1-10-21-7-12(8-22-10)11-4-5-13-14(6-11)23(9-17(18,19)20)15(24)16(13,2)3/h5-6,9-11H,7-8H2,1-4H3;4-8H,9H2,1-3H3.
What are the key properties of 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one?
3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one has a molecular weight of 646.71 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)indol-2-one;1-(2-methoxyethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one is sourced from PubChem (CID 159793635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).