3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one

C40H38N8O4 — CID 118526051

IUPAC3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one
SMILESCN1C(=O)C(C)(C)c2ccc(-c3cnn(-c4cccnc4)c3)cc21.Cc1cc(-c2nnc(-c3ccc4c(c3)N(C3COC3)C(=O)C4(C)C)o2)ccn1
InChIInChI=1S/C21H20N4O3.C19H18N4O/c1-12-8-14(6-7-22-12)19-24-23-18(28-19)13-4-5-16-17(9-13)25(15-10-27-11-15)20(26)21(16,2)3;1-19(2)16-7-6-13(9-17(16)22(3)18(19)24)14-10-21-23(12-14)15-5-4-8-20-11-15/h4-9,15H,10-11H2,1-3H3;4-12H,1-3H3
InChIKeyKBELXIZUSUSPJO-UHFFFAOYSA-N
MW694.80 g/mol
LogP6.32
Rot. Bonds5

About 3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one

3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one (PubChem CID 118526051) has the molecular formula C40H38N8O4 and a molecular weight of 694.80 g/mol. Its IUPAC name is 3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one
PubChem CID118526051
Molecular FormulaC40H38N8O4
Molecular Weight694.80 g/mol
Exact Mass694.30
IUPAC Name3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one
SMILESCN1C(=O)C(C)(C)c2ccc(-c3cnn(-c4cccnc4)c3)cc21.Cc1cc(-c2nnc(-c3ccc4c(c3)N(C3COC3)C(=O)C4(C)C)o2)ccn1
InChIInChI=1S/C21H20N4O3.C19H18N4O/c1-12-8-14(6-7-22-12)19-24-23-18(28-19)13-4-5-16-17(9-13)25(15-10-27-11-15)20(26)21(16,2)3;1-19(2)16-7-6-13(9-17(16)22(3)18(19)24)14-10-21-23(12-14)15-5-4-8-20-11-15/h4-9,15H,10-11H2,1-3H3;4-12H,1-3H3
InChIKeyKBELXIZUSUSPJO-UHFFFAOYSA-N
XLogP6.32
TPSA132.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.80
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one?
The IUPAC name of 3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one (CID 118526051) is 3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one.
What is the SMILES notation for 3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one?
The canonical SMILES for 3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one is CN1C(=O)C(C)(C)c2ccc(-c3cnn(-c4cccnc4)c3)cc21.Cc1cc(-c2nnc(-c3ccc4c(c3)N(C3COC3)C(=O)C4(C)C)o2)ccn1.
What is the InChIKey of 3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one?
The InChIKey is KBELXIZUSUSPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3.C19H18N4O/c1-12-8-14(6-7-22-12)19-24-23-18(28-19)13-4-5-16-17(9-13)25(15-10-27-11-15)20(26)21(16,2)3;1-19(2)16-7-6-13(9-17(16)22(3)18(19)24)14-10-21-23(12-14)15-5-4-8-20-11-15/h4-9,15H,10-11H2,1-3H3;4-12H,1-3H3.
What are the key properties of 3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one?
3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one has a molecular weight of 694.80 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-(oxetan-3-yl)indol-2-one;1,3,3-trimethyl-6-(1-pyridin-3-ylpyrazol-4-yl)indol-2-one is sourced from PubChem (CID 118526051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).