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

C18H10ClF3N4O — CID 138490212

IUPAC(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H10ClF3N4O/c19-14-6-5-10(7-13(14)18(20,21)22)25-26-16(8-23)17(27)12-9-24-15-4-2-1-3-11(12)15/h1-7,9,24-25H/b26-16+
InChIKeyXMETVKKCWXJCQZ-WGOQTCKBSA-N
MW390.75 g/mol
LogP5.01
Rot. Bonds4

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

(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide (PubChem CID 138490212) has the molecular formula C18H10ClF3N4O and a molecular weight of 390.75 g/mol. Its IUPAC name is (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide
PubChem CID138490212
Molecular FormulaC18H10ClF3N4O
Molecular Weight390.75 g/mol
Exact Mass390.05
IUPAC Name(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H10ClF3N4O/c19-14-6-5-10(7-13(14)18(20,21)22)25-26-16(8-23)17(27)12-9-24-15-4-2-1-3-11(12)15/h1-7,9,24-25H/b26-16+
InChIKeyXMETVKKCWXJCQZ-WGOQTCKBSA-N
XLogP5.01
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.75
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide (CID 138490212) is (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide is N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide?
The InChIKey is XMETVKKCWXJCQZ-WGOQTCKBSA-N. The full InChI is InChI=1S/C18H10ClF3N4O/c19-14-6-5-10(7-13(14)18(20,21)22)25-26-16(8-23)17(27)12-9-24-15-4-2-1-3-11(12)15/h1-7,9,24-25H/b26-16+.
What are the key properties of (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide?
(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide has a molecular weight of 390.75 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 138490212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).