3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C23H20N4O4S — CID 136595131

IUPAC3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1nc(C)ccc1-c1ccc2c(c1)CCN2S(=O)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C23H20N4O4S/c1-14-3-9-19(22(24-14)30-2)16-6-10-20-17(13-16)11-12-27(20)32(29)18-7-4-15(5-8-18)21-25-23(28)31-26-21/h3-10,13H,11-12H2,1-2H3,(H,25,26,28)
InChIKeyHHETUOYGECVXTD-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.49
Rot. Bonds5

About 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136595131) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136595131
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1nc(C)ccc1-c1ccc2c(c1)CCN2S(=O)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C23H20N4O4S/c1-14-3-9-19(22(24-14)30-2)16-6-10-20-17(13-16)11-12-27(20)32(29)18-7-4-15(5-8-18)21-25-23(28)31-26-21/h3-10,13H,11-12H2,1-2H3,(H,25,26,28)
InChIKeyHHETUOYGECVXTD-UHFFFAOYSA-N
XLogP3.49
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136595131) is 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is COc1nc(C)ccc1-c1ccc2c(c1)CCN2S(=O)c1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HHETUOYGECVXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-14-3-9-19(22(24-14)30-2)16-6-10-20-17(13-16)11-12-27(20)32(29)18-7-4-15(5-8-18)21-25-23(28)31-26-21/h3-10,13H,11-12H2,1-2H3,(H,25,26,28).
What are the key properties of 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 448.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136595131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).