N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide

C15H15F3N4O — CID 76641663

IUPACN'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide
SMILES[C-]#[N+]c1ccc2c(cc(CCC)n2CC(N)=NO)c1C(F)(F)F
InChIInChI=1S/C15H15F3N4O/c1-3-4-9-7-10-12(22(9)8-13(19)21-23)6-5-11(20-2)14(10)15(16,17)18/h5-7,23H,3-4,8H2,1H3,(H2,19,21)
InChIKeyIWJNIIMLZDDHQD-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.91
Rot. Bonds4

About N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide

N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide (PubChem CID 76641663) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide
PubChem CID76641663
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC NameN'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide
SMILES[C-]#[N+]c1ccc2c(cc(CCC)n2CC(N)=NO)c1C(F)(F)F
InChIInChI=1S/C15H15F3N4O/c1-3-4-9-7-10-12(22(9)8-13(19)21-23)6-5-11(20-2)14(10)15(16,17)18/h5-7,23H,3-4,8H2,1H3,(H2,19,21)
InChIKeyIWJNIIMLZDDHQD-UHFFFAOYSA-N
XLogP3.91
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide (CID 76641663) is N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide is [C-]#[N+]c1ccc2c(cc(CCC)n2CC(N)=NO)c1C(F)(F)F.
What is the InChIKey of N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide?
The InChIKey is IWJNIIMLZDDHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-3-4-9-7-10-12(22(9)8-13(19)21-23)6-5-11(20-2)14(10)15(16,17)18/h5-7,23H,3-4,8H2,1H3,(H2,19,21).
What are the key properties of N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide?
N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide has a molecular weight of 324.31 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[5-isocyano-2-propyl-4-(trifluoromethyl)indol-1-yl]ethanimidamide is sourced from PubChem (CID 76641663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).