[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate

C20H19ClN2O3 — CID 2766842

IUPAC[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate
SMILESCc1ccc(CN2C(=O)C(=NOC(=O)CCCCl)c3ccccc32)cc1
InChIInChI=1S/C20H19ClN2O3/c1-14-8-10-15(11-9-14)13-23-17-6-3-2-5-16(17)19(20(23)25)22-26-18(24)7-4-12-21/h2-3,5-6,8-11H,4,7,12-13H2,1H3
InChIKeySYFBUIYNCFEVIR-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.81
Rot. Bonds6

About [[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate

[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate (PubChem CID 2766842) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is [[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate.

Molecular Properties

Compound Name[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate
PubChem CID2766842
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate
SMILESCc1ccc(CN2C(=O)C(=NOC(=O)CCCCl)c3ccccc32)cc1
InChIInChI=1S/C20H19ClN2O3/c1-14-8-10-15(11-9-14)13-23-17-6-3-2-5-16(17)19(20(23)25)22-26-18(24)7-4-12-21/h2-3,5-6,8-11H,4,7,12-13H2,1H3
InChIKeySYFBUIYNCFEVIR-UHFFFAOYSA-N
XLogP3.81
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.81
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-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate?
The IUPAC name of [[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate (CID 2766842) is [[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate.
What is the SMILES notation for [[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate?
The canonical SMILES for [[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate is Cc1ccc(CN2C(=O)C(=NOC(=O)CCCCl)c3ccccc32)cc1.
What is the InChIKey of [[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate?
The InChIKey is SYFBUIYNCFEVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-14-8-10-15(11-9-14)13-23-17-6-3-2-5-16(17)19(20(23)25)22-26-18(24)7-4-12-21/h2-3,5-6,8-11H,4,7,12-13H2,1H3.
What are the key properties of [[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate?
[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate has a molecular weight of 370.84 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate is sourced from PubChem (CID 2766842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).