[(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate

C16H11ClN2O3 — CID 5347257

IUPAC[(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate
SMILESCN1C(=O)/C(=N/OC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C16H11ClN2O3/c1-19-13-5-3-2-4-12(13)14(15(19)20)18-22-16(21)10-6-8-11(17)9-7-10/h2-9H,1H3/b18-14+
InChIKeyMSAWMXAMEUKDIF-NBVRZTHBSA-N
MW314.73 g/mol
LogP2.88
Rot. Bonds2

About [(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate

[(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate (PubChem CID 5347257) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is [(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate
PubChem CID5347257
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name[(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate
SMILESCN1C(=O)/C(=N/OC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C16H11ClN2O3/c1-19-13-5-3-2-4-12(13)14(15(19)20)18-22-16(21)10-6-8-11(17)9-7-10/h2-9H,1H3/b18-14+
InChIKeyMSAWMXAMEUKDIF-NBVRZTHBSA-N
XLogP2.88
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.88
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 [(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate?
The IUPAC name of [(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate (CID 5347257) is [(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate.
What is the SMILES notation for [(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate?
The canonical SMILES for [(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate is CN1C(=O)/C(=N/OC(=O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of [(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate?
The InChIKey is MSAWMXAMEUKDIF-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c1-19-13-5-3-2-4-12(13)14(15(19)20)18-22-16(21)10-6-8-11(17)9-7-10/h2-9H,1H3/b18-14+.
What are the key properties of [(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate?
[(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate has a molecular weight of 314.73 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-methyl-2-oxoindol-3-ylidene)amino] 4-chlorobenzoate is sourced from PubChem (CID 5347257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).