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

C22H18N4O5S — CID 135928029

IUPAC3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)cc2)nc1
InChIInChI=1S/C22H18N4O5S/c1-30-17-5-8-19(23-13-17)15-4-9-20-16(12-15)10-11-26(20)32(28,29)18-6-2-14(3-7-18)21-24-22(27)31-25-21/h2-9,12-13H,10-11H2,1H3,(H,24,25,27)
InChIKeyLLPOEQVYKHXNLF-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.85
Rot. Bonds5

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

3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135928029) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135928029
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)cc2)nc1
InChIInChI=1S/C22H18N4O5S/c1-30-17-5-8-19(23-13-17)15-4-9-20-16(12-15)10-11-26(20)32(28,29)18-6-2-14(3-7-18)21-24-22(27)31-25-21/h2-9,12-13H,10-11H2,1H3,(H,24,25,27)
InChIKeyLLPOEQVYKHXNLF-UHFFFAOYSA-N
XLogP2.85
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135928029) is 3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is COc1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)cc2)nc1.
What is the InChIKey of 3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is LLPOEQVYKHXNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-30-17-5-8-19(23-13-17)15-4-9-20-16(12-15)10-11-26(20)32(28,29)18-6-2-14(3-7-18)21-24-22(27)31-25-21/h2-9,12-13H,10-11H2,1H3,(H,24,25,27).
What are the key properties of 3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 450.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135928029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).