[[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate

C17H12Cl2N2O3 — CID 1486904

IUPAC[[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate
SMILESO=C(CCl)ON=C1C(=O)N(Cc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C17H12Cl2N2O3/c18-9-15(22)24-20-16-13-6-1-2-7-14(13)21(17(16)23)10-11-4-3-5-12(19)8-11/h1-8H,9-10H2
InChIKeyINTIBRKYGVFJJR-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.37
Rot. Bonds4

About [[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate

[[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate (PubChem CID 1486904) has the molecular formula C17H12Cl2N2O3 and a molecular weight of 363.20 g/mol. Its IUPAC name is [[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate.

Molecular Properties

Compound Name[[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate
PubChem CID1486904
Molecular FormulaC17H12Cl2N2O3
Molecular Weight363.20 g/mol
Exact Mass362.02
IUPAC Name[[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate
SMILESO=C(CCl)ON=C1C(=O)N(Cc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C17H12Cl2N2O3/c18-9-15(22)24-20-16-13-6-1-2-7-14(13)21(17(16)23)10-11-4-3-5-12(19)8-11/h1-8H,9-10H2
InChIKeyINTIBRKYGVFJJR-UHFFFAOYSA-N
XLogP3.37
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of [[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate?
The IUPAC name of [[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate (CID 1486904) is [[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate.
What is the SMILES notation for [[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate?
The canonical SMILES for [[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate is O=C(CCl)ON=C1C(=O)N(Cc2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of [[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate?
The InChIKey is INTIBRKYGVFJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3/c18-9-15(22)24-20-16-13-6-1-2-7-14(13)21(17(16)23)10-11-4-3-5-12(19)8-11/h1-8H,9-10H2.
What are the key properties of [[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate?
[[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate has a molecular weight of 363.20 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate is sourced from PubChem (CID 1486904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).