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

C39H35N7O5 — CID 118526089

IUPAC3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one
SMILESCC1(C)C(=O)N(C2COC2)c2cc(-c3nc(-c4ccncc4)no3)ccc21.CN1C(=O)C(C)(C)c2ccc(-c3cnc(-c4cccnc4)o3)cc21
InChIInChI=1S/C20H18N4O3.C19H17N3O2/c1-20(2)15-4-3-13(9-16(15)24(19(20)25)14-10-26-11-14)18-22-17(23-27-18)12-5-7-21-8-6-12;1-19(2)14-7-6-12(9-15(14)22(3)18(19)23)16-11-21-17(24-16)13-5-4-8-20-10-13/h3-9,14H,10-11H2,1-2H3;4-11H,1-3H3
InChIKeyWEFRPHCMVQVRSB-UHFFFAOYSA-N
MW681.75 g/mol
LogP6.48
Rot. Bonds5

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

3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one (PubChem CID 118526089) has the molecular formula C39H35N7O5 and a molecular weight of 681.75 g/mol. Its IUPAC name is 3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one
PubChem CID118526089
Molecular FormulaC39H35N7O5
Molecular Weight681.75 g/mol
Exact Mass681.27
IUPAC Name3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one
SMILESCC1(C)C(=O)N(C2COC2)c2cc(-c3nc(-c4ccncc4)no3)ccc21.CN1C(=O)C(C)(C)c2ccc(-c3cnc(-c4cccnc4)o3)cc21
InChIInChI=1S/C20H18N4O3.C19H17N3O2/c1-20(2)15-4-3-13(9-16(15)24(19(20)25)14-10-26-11-14)18-22-17(23-27-18)12-5-7-21-8-6-12;1-19(2)14-7-6-12(9-15(14)22(3)18(19)23)16-11-21-17(24-16)13-5-4-8-20-10-13/h3-9,14H,10-11H2,1-2H3;4-11H,1-3H3
InChIKeyWEFRPHCMVQVRSB-UHFFFAOYSA-N
XLogP6.48
TPSA140.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(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-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one?
The IUPAC name of 3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one (CID 118526089) is 3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(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-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one?
The canonical SMILES for 3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one is CC1(C)C(=O)N(C2COC2)c2cc(-c3nc(-c4ccncc4)no3)ccc21.CN1C(=O)C(C)(C)c2ccc(-c3cnc(-c4cccnc4)o3)cc21.
What is the InChIKey of 3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one?
The InChIKey is WEFRPHCMVQVRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3.C19H17N3O2/c1-20(2)15-4-3-13(9-16(15)24(19(20)25)14-10-26-11-14)18-22-17(23-27-18)12-5-7-21-8-6-12;1-19(2)14-7-6-12(9-15(14)22(3)18(19)23)16-11-21-17(24-16)13-5-4-8-20-10-13/h3-9,14H,10-11H2,1-2H3;4-11H,1-3H3.
What are the key properties of 3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one?
3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one has a molecular weight of 681.75 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(oxetan-3-yl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one is sourced from PubChem (CID 118526089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).