5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole

C24H23F2N3OS — CID 62705302

About 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole

5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 62705302) has the molecular formula C24H23F2N3OS and a molecular weight of 439.53 g/mol. Its IUPAC name is 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
• PubChem CID: 62705302
• Molecular Formula: C24H23F2N3OS
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.15
• IUPAC Name: 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
• SMILES: Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3ccc(F)c(F)c3)CCCC2)n1
• InChI: InChI=1S/C24H23F2N3OS/c1-15-27-24(30-28-15)16-7-10-23-19(13-16)18-5-2-3-6-22(18)29(23)11-4-12-31-17-8-9-20(25)21(26)14-17/h7-10,13-14H,2-6,11-12H2,1H3
• InChIKey: VEXKZUIYFMPEOR-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

The IUPAC name of 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole (CID 62705302) is 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

The canonical SMILES for 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3ccc(F)c(F)c3)CCCC2)n1.

What is the InChIKey of 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

The InChIKey is VEXKZUIYFMPEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3OS/c1-15-27-24(30-28-15)16-7-10-23-19(13-16)18-5-2-3-6-22(18)29(23)11-4-12-31-17-8-9-20(25)21(26)14-17/h7-10,13-14H,2-6,11-12H2,1H3.

What are the key properties of 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 439.53 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[3-(3,4-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 62705302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).