[1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate

C27H25N3O5 — CID 11202245

IUPAC[1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate
SMILESCC(=O)OC(CO/N=C1/C(=O)N(C(C)=O)c2ccccc21)CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25N3O5/c1-19(31)30-25-16-10-9-15-24(25)26(27(30)33)28-34-18-23(35-20(2)32)17-29(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,23H,17-18H2,1-2H3/b28-26+
InChIKeyXSQDCDLGURPUKL-BYCLXTJYSA-N
MW471.51 g/mol
LogP4.07
Rot. Bonds8

About [1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate

[1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate (PubChem CID 11202245) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is [1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate
PubChem CID11202245
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name[1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate
SMILESCC(=O)OC(CO/N=C1/C(=O)N(C(C)=O)c2ccccc21)CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25N3O5/c1-19(31)30-25-16-10-9-15-24(25)26(27(30)33)28-34-18-23(35-20(2)32)17-29(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,23H,17-18H2,1-2H3/b28-26+
InChIKeyXSQDCDLGURPUKL-BYCLXTJYSA-N
XLogP4.07
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate?
The IUPAC name of [1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate (CID 11202245) is [1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate.
What is the SMILES notation for [1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate?
The canonical SMILES for [1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate is CC(=O)OC(CO/N=C1/C(=O)N(C(C)=O)c2ccccc21)CN(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate?
The InChIKey is XSQDCDLGURPUKL-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-19(31)30-25-16-10-9-15-24(25)26(27(30)33)28-34-18-23(35-20(2)32)17-29(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,23H,17-18H2,1-2H3/b28-26+.
What are the key properties of [1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate?
[1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate has a molecular weight of 471.51 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-(1-acetyl-2-oxoindol-3-ylidene)amino]oxy-3-(N-phenylanilino)propan-2-yl] acetate is sourced from PubChem (CID 11202245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).