3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one

C41H39N7O4 — CID 118526063

IUPAC3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one
SMILESCC1(C)C(=O)N(C2COC2)c2cc(-n3cnc(-c4cccnc4)c3)ccc21.Cc1nc(-c2cccnc2)oc1-c1ccc2c(c1)N(C)C(=O)C2(C)C
InChIInChI=1S/C21H20N4O2.C20H19N3O2/c1-21(2)17-6-5-15(8-19(17)25(20(21)26)16-11-27-12-16)24-10-18(23-13-24)14-4-3-7-22-9-14;1-12-17(25-18(22-12)14-6-5-9-21-11-14)13-7-8-15-16(10-13)23(4)19(24)20(15,2)3/h3-10,13,16H,11-12H2,1-2H3;5-11H,1-4H3
InChIKeyFJMRYMCGLSHSHP-UHFFFAOYSA-N
MW693.81 g/mol
LogP6.92
Rot. Bonds5

About 3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one

3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one (PubChem CID 118526063) has the molecular formula C41H39N7O4 and a molecular weight of 693.81 g/mol. Its IUPAC name is 3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one
PubChem CID118526063
Molecular FormulaC41H39N7O4
Molecular Weight693.81 g/mol
Exact Mass693.31
IUPAC Name3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one
SMILESCC1(C)C(=O)N(C2COC2)c2cc(-n3cnc(-c4cccnc4)c3)ccc21.Cc1nc(-c2cccnc2)oc1-c1ccc2c(c1)N(C)C(=O)C2(C)C
InChIInChI=1S/C21H20N4O2.C20H19N3O2/c1-21(2)17-6-5-15(8-19(17)25(20(21)26)16-11-27-12-16)24-10-18(23-13-24)14-4-3-7-22-9-14;1-12-17(25-18(22-12)14-6-5-9-21-11-14)13-7-8-15-16(10-13)23(4)19(24)20(15,2)3/h3-10,13,16H,11-12H2,1-2H3;5-11H,1-4H3
InChIKeyFJMRYMCGLSHSHP-UHFFFAOYSA-N
XLogP6.92
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.81
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one?
The IUPAC name of 3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one (CID 118526063) is 3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one?
The canonical SMILES for 3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one is CC1(C)C(=O)N(C2COC2)c2cc(-n3cnc(-c4cccnc4)c3)ccc21.Cc1nc(-c2cccnc2)oc1-c1ccc2c(c1)N(C)C(=O)C2(C)C.
What is the InChIKey of 3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one?
The InChIKey is FJMRYMCGLSHSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2.C20H19N3O2/c1-21(2)17-6-5-15(8-19(17)25(20(21)26)16-11-27-12-16)24-10-18(23-13-24)14-4-3-7-22-9-14;1-12-17(25-18(22-12)14-6-5-9-21-11-14)13-7-8-15-16(10-13)23(4)19(24)20(15,2)3/h3-10,13,16H,11-12H2,1-2H3;5-11H,1-4H3.
What are the key properties of 3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one?
3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one has a molecular weight of 693.81 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one is sourced from PubChem (CID 118526063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).