[(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate

C17H14N2O3S — CID 126609674

IUPAC[(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\C)C(=O)c1cn(-c2cccs2)c2ccccc12
InChIInChI=1S/C17H14N2O3S/c1-11(18-22-12(2)20)17(21)14-10-19(16-8-5-9-23-16)15-7-4-3-6-13(14)15/h3-10H,1-2H3/b18-11+
InChIKeyHSEARXZVLBCDJQ-WOJGMQOQSA-N
MW326.38 g/mol
LogP3.81
Rot. Bonds4

About [(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate

[(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate (PubChem CID 126609674) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is [(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate
PubChem CID126609674
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name[(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\C)C(=O)c1cn(-c2cccs2)c2ccccc12
InChIInChI=1S/C17H14N2O3S/c1-11(18-22-12(2)20)17(21)14-10-19(16-8-5-9-23-16)15-7-4-3-6-13(14)15/h3-10H,1-2H3/b18-11+
InChIKeyHSEARXZVLBCDJQ-WOJGMQOQSA-N
XLogP3.81
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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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Related Compounds

methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate
CID 22591996
[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate
CID 126609661
acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine
CID 144937891
phenyl-(1-thiophen-2-ylindol-3-yl)methanimine
CID 144937892
[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 129223384
1-(1,2-thiazol-5-yl)indole-3-carboxamide
CID 140692971
1-[1-(1,3-thiazol-2-yl)indol-3-yl]ethanone
CID 118447244
methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate
CID 22591974
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
[[1-oxo-1-[9-[4-(4-phenylbenzoyl)phenyl]carbazol-3-yl]propan-2-ylidene]amino] acetate
CID 167275551
[(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate
CID 145280229
[(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate
CID 145280224

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate (CID 126609674) is [(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate is CC(=O)O/N=C(\C)C(=O)c1cn(-c2cccs2)c2ccccc12.
What is the InChIKey of [(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate?
The InChIKey is HSEARXZVLBCDJQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11(18-22-12(2)20)17(21)14-10-19(16-8-5-9-23-16)15-7-4-3-6-13(14)15/h3-10H,1-2H3/b18-11+.
What are the key properties of [(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate?
[(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate has a molecular weight of 326.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate is sourced from PubChem (CID 126609674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).