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

C25H16ClF3N4O — CID 138490215

IUPAC(1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H16ClF3N4O/c26-21-11-10-17(12-20(21)25(27,28)29)31-32-22(13-30)24(34)19-15-33(14-16-6-2-1-3-7-16)23-9-5-4-8-18(19)23/h1-12,15,31H,14H2/b32-22+
InChIKeyAGRVFXRLPMTVRI-WEMUVCOSSA-N
MW480.88 g/mol
LogP6.54
Rot. Bonds6

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

(1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide (PubChem CID 138490215) has the molecular formula C25H16ClF3N4O and a molecular weight of 480.88 g/mol. Its IUPAC name is (1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
PubChem CID138490215
Molecular FormulaC25H16ClF3N4O
Molecular Weight480.88 g/mol
Exact Mass480.10
IUPAC Name(1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H16ClF3N4O/c26-21-11-10-17(12-20(21)25(27,28)29)31-32-22(13-30)24(34)19-15-33(14-16-6-2-1-3-7-16)23-9-5-4-8-18(19)23/h1-12,15,31H,14H2/b32-22+
InChIKeyAGRVFXRLPMTVRI-WEMUVCOSSA-N
XLogP6.54
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 56.54
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)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide (CID 138490215) is (1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide is N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?
The InChIKey is AGRVFXRLPMTVRI-WEMUVCOSSA-N. The full InChI is InChI=1S/C25H16ClF3N4O/c26-21-11-10-17(12-20(21)25(27,28)29)31-32-22(13-30)24(34)19-15-33(14-16-6-2-1-3-7-16)23-9-5-4-8-18(19)23/h1-12,15,31H,14H2/b32-22+.
What are the key properties of (1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?
(1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide has a molecular weight of 480.88 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 138490215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).