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

C24H23F2N3OS — CID 62705299

IUPAC5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2)n1
InChIInChI=1S/C24H23F2N3OS/c1-15-27-24(30-28-15)16-7-8-23-21(11-16)20-5-2-3-6-22(20)29(23)9-4-10-31-19-13-17(25)12-18(26)14-19/h7-8,11-14H,2-6,9-10H2,1H3
InChIKeyGZGZYDZBSNEDTO-UHFFFAOYSA-N
MW439.53 g/mol
LogP6.34
Rot. Bonds6

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

5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 62705299) has the molecular formula C24H23F2N3OS and a molecular weight of 439.53 g/mol. Its IUPAC name is 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID62705299
Molecular FormulaC24H23F2N3OS
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2)n1
InChIInChI=1S/C24H23F2N3OS/c1-15-27-24(30-28-15)16-7-8-23-21(11-16)20-5-2-3-6-22(20)29(23)9-4-10-31-19-13-17(25)12-18(26)14-19/h7-8,11-14H,2-6,9-10H2,1H3
InChIKeyGZGZYDZBSNEDTO-UHFFFAOYSA-N
XLogP6.34
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole (CID 62705299) is 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2)n1.
What is the InChIKey of 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is GZGZYDZBSNEDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3OS/c1-15-27-24(30-28-15)16-7-8-23-21(11-16)20-5-2-3-6-22(20)29(23)9-4-10-31-19-13-17(25)12-18(26)14-19/h7-8,11-14H,2-6,9-10H2,1H3.
What are the key properties of 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
5-[9-[3-(3,5-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-(3,5-difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 62705299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).