6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one

C33H36N6O3 — CID 162148652

IUPAC6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one
SMILESCN1C(=O)C(C)(C)c2ccc(-c3nnc(C4CC4)o3)cc21.CN1C(=O)C(C)(C)c2ccc(-n3cnc(C4CC4)c3)cc21
InChIInChI=1S/C17H19N3O.C16H17N3O2/c1-17(2)13-7-6-12(8-15(13)19(3)16(17)21)20-9-14(18-10-20)11-4-5-11;1-16(2)11-7-6-10(8-12(11)19(3)15(16)20)14-18-17-13(21-14)9-4-5-9/h6-11H,4-5H2,1-3H3;6-9H,4-5H2,1-3H3
InChIKeyZKXBHTYNAQKIEO-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.87
Rot. Bonds4

About 6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one

6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one (PubChem CID 162148652) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one.

Molecular Properties

Compound Name6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one
PubChem CID162148652
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Name6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one
SMILESCN1C(=O)C(C)(C)c2ccc(-c3nnc(C4CC4)o3)cc21.CN1C(=O)C(C)(C)c2ccc(-n3cnc(C4CC4)c3)cc21
InChIInChI=1S/C17H19N3O.C16H17N3O2/c1-17(2)13-7-6-12(8-15(13)19(3)16(17)21)20-9-14(18-10-20)11-4-5-11;1-16(2)11-7-6-10(8-12(11)19(3)15(16)20)14-18-17-13(21-14)9-4-5-9/h6-11H,4-5H2,1-3H3;6-9H,4-5H2,1-3H3
InChIKeyZKXBHTYNAQKIEO-UHFFFAOYSA-N
XLogP5.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one with MolForge

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Related Compounds

3,3-dimethyl-6-(4-propan-2-ylimidazol-1-yl)-1H-indol-2-one;3,3-dimethyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-1H-indol-2-one
CID 157290182
3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one
CID 159822240
1-Cyclopropyl-3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]indol-2-one;1-cyclopropyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]indol-2-one
CID 160791525
2-(Difluoromethyl)-5-[4-[[4-(1-methylbenzimidazol-5-yl)imidazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722124
6-[5-(5-Fluoro-2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-[2-(6-methyl-3-pyridinyl)pyrimidin-5-yl]indol-2-one
CID 118526031
1-Cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one
CID 118526036
1-(2-Hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one
CID 118526190
3,3-Dimethyl-1-(1-methylimidazol-4-yl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)indol-2-one
CID 118611496
3,3-Dimethyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-methylpyrimidin-5-yl)indol-2-one
CID 118611512
3,3-Dimethyl-6-(4-methylimidazol-1-yl)-1-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-methylpyrimidin-5-yl)indol-2-one
CID 118611607
2-[3-(3-Methylimidazol-3-ium-1-yl)-4-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 123564451
2-[4-(3-Methylimidazol-3-ium-1-yl)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole
CID 123990249

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one?
The IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one (CID 162148652) is 6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one.
What is the SMILES notation for 6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one?
The canonical SMILES for 6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one is CN1C(=O)C(C)(C)c2ccc(-c3nnc(C4CC4)o3)cc21.CN1C(=O)C(C)(C)c2ccc(-n3cnc(C4CC4)c3)cc21.
What is the InChIKey of 6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one?
The InChIKey is ZKXBHTYNAQKIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.C16H17N3O2/c1-17(2)13-7-6-12(8-15(13)19(3)16(17)21)20-9-14(18-10-20)11-4-5-11;1-16(2)11-7-6-10(8-12(11)19(3)15(16)20)14-18-17-13(21-14)9-4-5-9/h6-11H,4-5H2,1-3H3;6-9H,4-5H2,1-3H3.
What are the key properties of 6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one?
6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one has a molecular weight of 564.69 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropylimidazol-1-yl)-1,3,3-trimethylindol-2-one;6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethylindol-2-one is sourced from PubChem (CID 162148652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).