(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide

C20H14ClF3N4O — CID 138490202

IUPAC(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide
SMILESCc1cccc2c(C(=O)/C(C#N)=N/Nc3ccc(Cl)c(C(F)(F)F)c3)cn(C)c12
InChIInChI=1S/C20H14ClF3N4O/c1-11-4-3-5-13-14(10-28(2)18(11)13)19(29)17(9-25)27-26-12-6-7-16(21)15(8-12)20(22,23)24/h3-8,10,26H,1-2H3/b27-17+
InChIKeyIXIXPGBIHUIWCF-WPWMEQJKSA-N
MW418.81 g/mol
LogP5.33
Rot. Bonds4

About (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide

(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide (PubChem CID 138490202) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide
PubChem CID138490202
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Name(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide
SMILESCc1cccc2c(C(=O)/C(C#N)=N/Nc3ccc(Cl)c(C(F)(F)F)c3)cn(C)c12
InChIInChI=1S/C20H14ClF3N4O/c1-11-4-3-5-13-14(10-28(2)18(11)13)19(29)17(9-25)27-26-12-6-7-16(21)15(8-12)20(22,23)24/h3-8,10,26H,1-2H3/b27-17+
InChIKeyIXIXPGBIHUIWCF-WPWMEQJKSA-N
XLogP5.33
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.81
LogP ≤ 55.33
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-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide (CID 138490202) is (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide is Cc1cccc2c(C(=O)/C(C#N)=N/Nc3ccc(Cl)c(C(F)(F)F)c3)cn(C)c12.
What is the InChIKey of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide?
The InChIKey is IXIXPGBIHUIWCF-WPWMEQJKSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c1-11-4-3-5-13-14(10-28(2)18(11)13)19(29)17(9-25)27-26-12-6-7-16(21)15(8-12)20(22,23)24/h3-8,10,26H,1-2H3/b27-17+.
What are the key properties of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide?
(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide has a molecular weight of 418.81 g/mol, XLogP of 5.33, 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-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 138490202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).