3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one

C23H19N3O5S — CID 58408296

IUPAC3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one
SMILESCOc1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C3=NOC(=O)C3)cc2)cn1
InChIInChI=1S/C23H19N3O5S/c1-30-22-9-5-18(14-24-22)16-4-8-21-17(12-16)10-11-26(21)32(28,29)19-6-2-15(3-7-19)20-13-23(27)31-25-20/h2-9,12,14H,10-11,13H2,1H3
InChIKeyPRACGICBLFWRSL-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.16
Rot. Bonds5

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

3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one (PubChem CID 58408296) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one
PubChem CID58408296
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one
SMILESCOc1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C3=NOC(=O)C3)cc2)cn1
InChIInChI=1S/C23H19N3O5S/c1-30-22-9-5-18(14-24-22)16-4-8-21-17(12-16)10-11-26(21)32(28,29)19-6-2-15(3-7-19)20-13-23(27)31-25-20/h2-9,12,14H,10-11,13H2,1H3
InChIKeyPRACGICBLFWRSL-UHFFFAOYSA-N
XLogP3.16
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one?
The IUPAC name of 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one (CID 58408296) is 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one is COc1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C3=NOC(=O)C3)cc2)cn1.
What is the InChIKey of 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one?
The InChIKey is PRACGICBLFWRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-30-22-9-5-18(14-24-22)16-4-8-21-17(12-16)10-11-26(21)32(28,29)19-6-2-15(3-7-19)20-13-23(27)31-25-20/h2-9,12,14H,10-11,13H2,1H3.
What are the key properties of 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one?
3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one has a molecular weight of 449.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 58408296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).