1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile

C20H13F3N4O2 — CID 24984303

IUPAC1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCc1ccc(-c2nc(Cn3ccc4c(C(F)(F)F)c(C#N)ccc43)no2)cc1O
InChIInChI=1S/C20H13F3N4O2/c1-11-2-3-12(8-16(11)28)19-25-17(26-29-19)10-27-7-6-14-15(27)5-4-13(9-24)18(14)20(21,22)23/h2-8,28H,10H2,1H3
InChIKeyZXMQPLMHCVJSOH-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.64
Rot. Bonds3

About 1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile

1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 24984303) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID24984303
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCc1ccc(-c2nc(Cn3ccc4c(C(F)(F)F)c(C#N)ccc43)no2)cc1O
InChIInChI=1S/C20H13F3N4O2/c1-11-2-3-12(8-16(11)28)19-25-17(26-29-19)10-27-7-6-14-15(27)5-4-13(9-24)18(14)20(21,22)23/h2-8,28H,10H2,1H3
InChIKeyZXMQPLMHCVJSOH-UHFFFAOYSA-N
XLogP4.64
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile (CID 24984303) is 1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile is Cc1ccc(-c2nc(Cn3ccc4c(C(F)(F)F)c(C#N)ccc43)no2)cc1O.
What is the InChIKey of 1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is ZXMQPLMHCVJSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c1-11-2-3-12(8-16(11)28)19-25-17(26-29-19)10-27-7-6-14-15(27)5-4-13(9-24)18(14)20(21,22)23/h2-8,28H,10H2,1H3.
What are the key properties of 1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 398.34 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 24984303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).