[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate

C23H13Cl2F3N2O3 — CID 3823833

IUPAC[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate
SMILESO=C(ON=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H13Cl2F3N2O3/c24-17-8-4-9-18(25)16(17)12-30-19-10-2-1-7-15(19)20(21(30)31)29-33-22(32)13-5-3-6-14(11-13)23(26,27)28/h1-11H,12H2
InChIKeyINCVBPGLOQVBDS-UHFFFAOYSA-N
MW493.27 g/mol
LogP6.12
Rot. Bonds4

About [[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate

[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate (PubChem CID 3823833) has the molecular formula C23H13Cl2F3N2O3 and a molecular weight of 493.27 g/mol. Its IUPAC name is [[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate
PubChem CID3823833
Molecular FormulaC23H13Cl2F3N2O3
Molecular Weight493.27 g/mol
Exact Mass492.03
IUPAC Name[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate
SMILESO=C(ON=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H13Cl2F3N2O3/c24-17-8-4-9-18(25)16(17)12-30-19-10-2-1-7-15(19)20(21(30)31)29-33-22(32)13-5-3-6-14(11-13)23(26,27)28/h1-11H,12H2
InChIKeyINCVBPGLOQVBDS-UHFFFAOYSA-N
XLogP6.12
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.27
LogP ≤ 56.12
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 [[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate?
The IUPAC name of [[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate (CID 3823833) is [[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate is O=C(ON=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate?
The InChIKey is INCVBPGLOQVBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F3N2O3/c24-17-8-4-9-18(25)16(17)12-30-19-10-2-1-7-15(19)20(21(30)31)29-33-22(32)13-5-3-6-14(11-13)23(26,27)28/h1-11H,12H2.
What are the key properties of [[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate?
[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate has a molecular weight of 493.27 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 3823833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).