(1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

C24H24FN3O3S — CID 24577771

About (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

(1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 24577771) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

Molecular Properties

• Compound Name: (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
• PubChem CID: 24577771
• Molecular Formula: C24H24FN3O3S
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.15
• IUPAC Name: (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
• SMILES: CC(Sc1nnc(COc2ccc(F)cc2)o1)C(=O)/C=C1\N(C)c2ccccc2C1(C)C
• InChI: InChI=1S/C24H24FN3O3S/c1-15(20(29)13-21-24(2,3)18-7-5-6-8-19(18)28(21)4)32-23-27-26-22(31-23)14-30-17-11-9-16(25)10-12-17/h5-13,15H,14H2,1-4H3/b21-13-
• InChIKey: PEHPWRSZLOULNB-BKUYFWCQSA-N
• XLogP: 5.15
• TPSA: 68.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?

The IUPAC name of (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 24577771) is (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

What is the SMILES notation for (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?

The canonical SMILES for (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is CC(Sc1nnc(COc2ccc(F)cc2)o1)C(=O)/C=C1\N(C)c2ccccc2C1(C)C.

What is the InChIKey of (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?

The InChIKey is PEHPWRSZLOULNB-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-15(20(29)13-21-24(2,3)18-7-5-6-8-19(18)28(21)4)32-23-27-26-22(31-23)14-30-17-11-9-16(25)10-12-17/h5-13,15H,14H2,1-4H3/b21-13-.

What are the key properties of (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?

(1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one has a molecular weight of 453.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 24577771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).