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

C26H18F3N3O2S — CID 143697881

IUPAC2-methyl-2-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]cyclopropan-1-one
SMILESCC1(Cn2ccc3cc(-c4noc(-c5cc(-c6ccccc6)c(C(F)(F)F)s5)n4)ccc32)CC1=O
InChIInChI=1S/C26H18F3N3O2S/c1-25(13-21(25)33)14-32-10-9-16-11-17(7-8-19(16)32)23-30-24(34-31-23)20-12-18(15-5-3-2-4-6-15)22(35-20)26(27,28)29/h2-12H,13-14H2,1H3
InChIKeyKJOQAXHZKUXLGN-UHFFFAOYSA-N
MW493.51 g/mol
LogP7.08
Rot. Bonds5

About 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

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 (PubChem CID 143697881) has the molecular formula C26H18F3N3O2S and a molecular weight of 493.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methyl-2-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]cyclopropan-1-one
PubChem CID143697881
Molecular FormulaC26H18F3N3O2S
Molecular Weight493.51 g/mol
Exact Mass493.11
IUPAC Name2-methyl-2-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]cyclopropan-1-one
SMILESCC1(Cn2ccc3cc(-c4noc(-c5cc(-c6ccccc6)c(C(F)(F)F)s5)n4)ccc32)CC1=O
InChIInChI=1S/C26H18F3N3O2S/c1-25(13-21(25)33)14-32-10-9-16-11-17(7-8-19(16)32)23-30-24(34-31-23)20-12-18(15-5-3-2-4-6-15)22(35-20)26(27,28)29/h2-12H,13-14H2,1H3
InChIKeyKJOQAXHZKUXLGN-UHFFFAOYSA-N
XLogP7.08
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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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)sulfinylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
CID 62705467
9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one
CID 62705642
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
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3-(1-Propan-2-ylindol-5-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
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5-(4-fluorophenyl)-3-(1-isopropyl-1H-indol-5-yl)-1,2,4-oxadiazole
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5-(2-fluorophenyl)-3-(1-isopropyl-1H-indol-5-yl)-1,2,4-oxadiazole
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(Cn2ccc3cc(-c4noc(-c5cc(-c6ccccc6)c(C(F)(F)F)s5)n4)ccc32)CC1=O.
What is the InChIKey of 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?
The InChIKey is KJOQAXHZKUXLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O2S/c1-25(13-21(25)33)14-32-10-9-16-11-17(7-8-19(16)32)23-30-24(34-31-23)20-12-18(15-5-3-2-4-6-15)22(35-20)26(27,28)29/h2-12H,13-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 493.51 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143697881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).