[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate

C26H28N2O4 — CID 129223384

IUPAC[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccccc2C(C)=O)c2ccccc12
InChIInChI=1S/C26H28N2O4/c1-4-5-6-7-14-23(27-32-19(3)30)26(31)22-17-28(25-16-11-9-13-21(22)25)24-15-10-8-12-20(24)18(2)29/h8-13,15-17H,4-7,14H2,1-3H3/b27-23+
InChIKeyKSZSCSIXEAQUKN-SLEBQGDGSA-N
MW432.52 g/mol
LogP5.91
Rot. Bonds10

About [(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate

[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate (PubChem CID 129223384) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is [(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
PubChem CID129223384
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccccc2C(C)=O)c2ccccc12
InChIInChI=1S/C26H28N2O4/c1-4-5-6-7-14-23(27-32-19(3)30)26(31)22-17-28(25-16-11-9-13-21(22)25)24-15-10-8-12-20(24)18(2)29/h8-13,15-17H,4-7,14H2,1-3H3/b27-23+
InChIKeyKSZSCSIXEAQUKN-SLEBQGDGSA-N
XLogP5.91
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze [(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate
CID 144937941
[(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate
CID 126609753
[(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate
CID 145280229
[4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate
CID 145280281
[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate
CID 126609661
[(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate
CID 172966349
[(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463589
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate
CID 145280176
[(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate
CID 155429567
[(E)-[1-(9H-fluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786879
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate (CID 129223384) is [(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate is CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccccc2C(C)=O)c2ccccc12.
What is the InChIKey of [(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?
The InChIKey is KSZSCSIXEAQUKN-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-4-5-6-7-14-23(27-32-19(3)30)26(31)22-17-28(25-16-11-9-13-21(22)25)24-15-10-8-12-20(24)18(2)29/h8-13,15-17H,4-7,14H2,1-3H3/b27-23+.
What are the key properties of [(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?
[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate has a molecular weight of 432.52 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate is sourced from PubChem (CID 129223384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).