[(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate

C18H14Cl2N2O3 — CID 7033401

IUPAC[(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate
SMILESC[C@@H](Cl)C(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H14Cl2N2O3/c1-11(19)18(24)25-21-16-14-4-2-3-5-15(14)22(17(16)23)10-12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3/b21-16+/t11-/m1/s1
InChIKeyYNHPRELOCKLMDE-HTPONCKQSA-N
MW377.23 g/mol
LogP3.76
Rot. Bonds4

About [(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate

[(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate (PubChem CID 7033401) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is [(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate.

Molecular Properties

Compound Name[(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate
PubChem CID7033401
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name[(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate
SMILESC[C@@H](Cl)C(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H14Cl2N2O3/c1-11(19)18(24)25-21-16-14-4-2-3-5-15(14)22(17(16)23)10-12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3/b21-16+/t11-/m1/s1
InChIKeyYNHPRELOCKLMDE-HTPONCKQSA-N
XLogP3.76
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Related Compounds

[[5-chloro-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate
CID 1483676
[[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate
CID 2766661
[[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate
CID 1486904
[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate
CID 2766842
[(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate
CID 6165319
methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4250408
[[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate
CID 2768697
1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
CID 506499
(3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one
CID 54613312
methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036257
1-[(4-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)iminoindol-2-one
CID 23995208
1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
CID 23912621

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate?
The IUPAC name of [(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate (CID 7033401) is [(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate.
What is the SMILES notation for [(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate?
The canonical SMILES for [(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate is C[C@@H](Cl)C(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of [(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate?
The InChIKey is YNHPRELOCKLMDE-HTPONCKQSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-11(19)18(24)25-21-16-14-4-2-3-5-15(14)22(17(16)23)10-12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3/b21-16+/t11-/m1/s1.
What are the key properties of [(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate?
[(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate has a molecular weight of 377.23 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate is sourced from PubChem (CID 7033401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).