N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide

C19H11ClF3N3O — CID 157193152

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H11ClF3N3O/c20-15-6-5-11(7-14(15)19(21,22)23)9-25-17(8-24)18(27)13-10-26-16-4-2-1-3-12(13)16/h1-7,10,26H,9H2/b25-17+
InChIKeyQLQGLXGQSOQPDY-KOEQRZSOSA-N
MW389.76 g/mol
LogP5.19
Rot. Bonds4

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide (PubChem CID 157193152) has the molecular formula C19H11ClF3N3O and a molecular weight of 389.76 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide
PubChem CID157193152
Molecular FormulaC19H11ClF3N3O
Molecular Weight389.76 g/mol
Exact Mass389.05
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H11ClF3N3O/c20-15-6-5-11(7-14(15)19(21,22)23)9-25-17(8-24)18(27)13-10-26-16-4-2-1-3-12(13)16/h1-7,10,26H,9H2/b25-17+
InChIKeyQLQGLXGQSOQPDY-KOEQRZSOSA-N
XLogP5.19
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.76
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide (CID 157193152) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide is N#C/C(=N\Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide?
The InChIKey is QLQGLXGQSOQPDY-KOEQRZSOSA-N. The full InChI is InChI=1S/C19H11ClF3N3O/c20-15-6-5-11(7-14(15)19(21,22)23)9-25-17(8-24)18(27)13-10-26-16-4-2-1-3-12(13)16/h1-7,10,26H,9H2/b25-17+.
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide has a molecular weight of 389.76 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 157193152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).