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

C20H11ClF3N5O — CID 138490182

IUPAC(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
SMILESCn1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(C#N)cccc21
InChIInChI=1S/C20H11ClF3N5O/c1-29-10-13(18-11(8-25)3-2-4-17(18)29)19(30)16(9-26)28-27-12-5-6-15(21)14(7-12)20(22,23)24/h2-7,10,27H,1H3/b28-16+
InChIKeyAEUICANATRSJNC-LQKURTRISA-N
MW429.79 g/mol
LogP4.90
Rot. Bonds4

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

(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide (PubChem CID 138490182) has the molecular formula C20H11ClF3N5O and a molecular weight of 429.79 g/mol. Its IUPAC name is (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
PubChem CID138490182
Molecular FormulaC20H11ClF3N5O
Molecular Weight429.79 g/mol
Exact Mass429.06
IUPAC Name(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
SMILESCn1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(C#N)cccc21
InChIInChI=1S/C20H11ClF3N5O/c1-29-10-13(18-11(8-25)3-2-4-17(18)29)19(30)16(9-26)28-27-12-5-6-15(21)14(7-12)20(22,23)24/h2-7,10,27H,1H3/b28-16+
InChIKeyAEUICANATRSJNC-LQKURTRISA-N
XLogP4.90
TPSA93.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.79
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide (CID 138490182) is (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide is Cn1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(C#N)cccc21.
What is the InChIKey of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The InChIKey is AEUICANATRSJNC-LQKURTRISA-N. The full InChI is InChI=1S/C20H11ClF3N5O/c1-29-10-13(18-11(8-25)3-2-4-17(18)29)19(30)16(9-26)28-27-12-5-6-15(21)14(7-12)20(22,23)24/h2-7,10,27H,1H3/b28-16+.
What are the key properties of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide has a molecular weight of 429.79 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 138490182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).