2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide

C15H15F3N4O — CID 87386950

IUPAC2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide
SMILESCCCc1cc2c(C(F)(F)F)c(C#N)ccc2n1C/C(N)=N/O
InChIInChI=1S/C15H15F3N4O/c1-2-3-10-6-11-12(22(10)8-13(20)21-23)5-4-9(7-19)14(11)15(16,17)18/h4-6,23H,2-3,8H2,1H3,(H2,20,21)
InChIKeyDXPQPTDNWIQMPQ-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.23
Rot. Bonds4

About 2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide

2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide (PubChem CID 87386950) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide
PubChem CID87386950
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide
SMILESCCCc1cc2c(C(F)(F)F)c(C#N)ccc2n1C/C(N)=N/O
InChIInChI=1S/C15H15F3N4O/c1-2-3-10-6-11-12(22(10)8-13(20)21-23)5-4-9(7-19)14(11)15(16,17)18/h4-6,23H,2-3,8H2,1H3,(H2,20,21)
InChIKeyDXPQPTDNWIQMPQ-UHFFFAOYSA-N
XLogP3.23
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide
CID 76641663
1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67404919
1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67404521
1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67403809
[2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate
CID 143654046
1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 86709160
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620677
2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86709162
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate
CID 24984620
3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid
CID 90048622
4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide (CID 87386950) is 2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide is CCCc1cc2c(C(F)(F)F)c(C#N)ccc2n1C/C(N)=N/O.
What is the InChIKey of 2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is DXPQPTDNWIQMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-2-3-10-6-11-12(22(10)8-13(20)21-23)5-4-9(7-19)14(11)15(16,17)18/h4-6,23H,2-3,8H2,1H3,(H2,20,21).
What are the key properties of 2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide?
2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 324.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 87386950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).