[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate

C23H14ClF3N2O3 — CID 2768616

IUPAC[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate
SMILESO=C(ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClF3N2O3/c24-17-10-8-15(9-11-17)22(31)32-28-20-18-6-1-2-7-19(18)29(21(20)30)13-14-4-3-5-16(12-14)23(25,26)27/h1-12H,13H2
InChIKeyOPEULGPEXWMZPF-UHFFFAOYSA-N
MW458.82 g/mol
LogP5.47
Rot. Bonds4

About [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate

[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate (PubChem CID 2768616) has the molecular formula C23H14ClF3N2O3 and a molecular weight of 458.82 g/mol. Its IUPAC name is [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate
PubChem CID2768616
Molecular FormulaC23H14ClF3N2O3
Molecular Weight458.82 g/mol
Exact Mass458.06
IUPAC Name[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate
SMILESO=C(ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClF3N2O3/c24-17-10-8-15(9-11-17)22(31)32-28-20-18-6-1-2-7-19(18)29(21(20)30)13-14-4-3-5-16(12-14)23(25,26)27/h1-12H,13H2
InChIKeyOPEULGPEXWMZPF-UHFFFAOYSA-N
XLogP5.47
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate?
The IUPAC name of [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate (CID 2768616) is [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate.
What is the SMILES notation for [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate?
The canonical SMILES for [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate is O=C(ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate?
The InChIKey is OPEULGPEXWMZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N2O3/c24-17-10-8-15(9-11-17)22(31)32-28-20-18-6-1-2-7-19(18)29(21(20)30)13-14-4-3-5-16(12-14)23(25,26)27/h1-12H,13H2.
What are the key properties of [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate?
[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate has a molecular weight of 458.82 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 2768616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).