9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one

C24H21F2N3O2S — CID 62705642

IUPAC9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one
SMILESCc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2=O)n1
InChIInChI=1S/C24H21F2N3O2S/c1-14-27-24(31-28-14)15-6-7-20-19(10-15)23-21(4-2-5-22(23)30)29(20)8-3-9-32-18-12-16(25)11-17(26)13-18/h6-7,10-13H,2-5,8-9H2,1H3
InChIKeyXNGLPHCLSUAVMS-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.98
Rot. Bonds6

About 9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one

9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one (PubChem CID 62705642) has the molecular formula C24H21F2N3O2S and a molecular weight of 453.51 g/mol. Its IUPAC name is 9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Name9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one
PubChem CID62705642
Molecular FormulaC24H21F2N3O2S
Molecular Weight453.51 g/mol
Exact Mass453.13
IUPAC Name9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one
SMILESCc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2=O)n1
InChIInChI=1S/C24H21F2N3O2S/c1-14-27-24(31-28-14)15-6-7-20-19(10-15)23-21(4-2-5-22(23)30)29(20)8-3-9-32-18-12-16(25)11-17(26)13-18/h6-7,10-13H,2-5,8-9H2,1H3
InChIKeyXNGLPHCLSUAVMS-UHFFFAOYSA-N
XLogP5.98
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[9-[3-(3,5-Difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
CID 62705299
5-[9-[3-(3,4-Difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
CID 62705302
5-[9-[3-(3,5-Difluorophenyl)sulfonylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
CID 62705303
5-[9-[3-(3,5-Difluorophenyl)sulfinylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
CID 62705467
9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one
CID 62705643
5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole
CID 62705816
N,N-dimethyl-3-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]propane-1-sulfonamide
CID 62707571
1-({5-[2-(Methylthio)phenyl]-1,2,4-oxadiazol-3-yl}methyl)-2-propyl-4-(trifluoromethyl)-1H-indole-5-carbonitrile
CID 57800200
5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine
CID 67011477
2,2,2-Trifluoro-1-[5-(1,2,4-oxadiazol-5-yl)-1-propan-2-ylindol-3-yl]ethanone
CID 141410899
2-Methyl-2-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]cyclopropan-1-one
CID 143697881
5-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-(1-propylindol-5-yl)-1,2,4-oxadiazole
CID 151545131

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of 9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one (CID 62705642) is 9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for 9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for 9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one is Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2=O)n1.
What is the InChIKey of 9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is XNGLPHCLSUAVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2S/c1-14-27-24(31-28-14)15-6-7-20-19(10-15)23-21(4-2-5-22(23)30)29(20)8-3-9-32-18-12-16(25)11-17(26)13-18/h6-7,10-13H,2-5,8-9H2,1H3.
What are the key properties of 9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one?
9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 453.51 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 62705642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).