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

C24H21N3O5S — CID 58408269

IUPAC3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one
SMILESCOc1nc(C)ccc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C2=NOC(=O)C2)cc1
InChIInChI=1S/C24H21N3O5S/c1-15-3-9-20(24(25-15)31-2)17-6-10-22-18(13-17)11-12-27(22)33(29,30)19-7-4-16(5-8-19)21-14-23(28)32-26-21/h3-10,13H,11-12,14H2,1-2H3
InChIKeyUXJWZXLLLZKBRG-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.47
Rot. Bonds5

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

3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one (PubChem CID 58408269) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one
PubChem CID58408269
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one
SMILESCOc1nc(C)ccc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C2=NOC(=O)C2)cc1
InChIInChI=1S/C24H21N3O5S/c1-15-3-9-20(24(25-15)31-2)17-6-10-22-18(13-17)11-12-27(22)33(29,30)19-7-4-16(5-8-19)21-14-23(28)32-26-21/h3-10,13H,11-12,14H2,1-2H3
InChIKeyUXJWZXLLLZKBRG-UHFFFAOYSA-N
XLogP3.47
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.47
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-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one?
The IUPAC name of 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one (CID 58408269) is 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one is COc1nc(C)ccc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C2=NOC(=O)C2)cc1.
What is the InChIKey of 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one?
The InChIKey is UXJWZXLLLZKBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-15-3-9-20(24(25-15)31-2)17-6-10-22-18(13-17)11-12-27(22)33(29,30)19-7-4-16(5-8-19)21-14-23(28)32-26-21/h3-10,13H,11-12,14H2,1-2H3.
What are the key properties of 3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one?
3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one has a molecular weight of 463.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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]sulfonyl]phenyl]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 58408269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).