(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide

C19H12ClF3N4O — CID 138490209

IUPAC(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
SMILESCn1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C19H12ClF3N4O/c1-27-10-13(12-4-2-3-5-17(12)27)18(28)16(9-24)26-25-11-6-7-15(20)14(8-11)19(21,22)23/h2-8,10,25H,1H3/b26-16+
InChIKeyHVVBIVNJYHNUST-WGOQTCKBSA-N
MW404.78 g/mol
LogP5.02
Rot. Bonds4

About (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide

(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide (PubChem CID 138490209) has the molecular formula C19H12ClF3N4O and a molecular weight of 404.78 g/mol. Its IUPAC name is (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
PubChem CID138490209
Molecular FormulaC19H12ClF3N4O
Molecular Weight404.78 g/mol
Exact Mass404.07
IUPAC Name(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
SMILESCn1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C19H12ClF3N4O/c1-27-10-13(12-4-2-3-5-17(12)27)18(28)16(9-24)26-25-11-6-7-15(20)14(8-11)19(21,22)23/h2-8,10,25H,1H3/b26-16+
InChIKeyHVVBIVNJYHNUST-WGOQTCKBSA-N
XLogP5.02
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.78
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide (CID 138490209) is (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide is Cn1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The InChIKey is HVVBIVNJYHNUST-WGOQTCKBSA-N. The full InChI is InChI=1S/C19H12ClF3N4O/c1-27-10-13(12-4-2-3-5-17(12)27)18(28)16(9-24)26-25-11-6-7-15(20)14(8-11)19(21,22)23/h2-8,10,25H,1H3/b26-16+.
What are the key properties of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide has a molecular weight of 404.78 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 138490209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).