[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate

C21H24N2O2S — CID 126609661

IUPAC[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)c1cn(-c2cccs2)c2ccccc12
InChIInChI=1S/C21H24N2O2S/c1-3-4-5-6-11-19(22-25-16(2)24)18-15-23(21-13-9-14-26-21)20-12-8-7-10-17(18)20/h7-10,12-15H,3-6,11H2,1-2H3/b22-19+
InChIKeyHDMONJCRAYZFFE-ZBJSNUHESA-N
MW368.50 g/mol
LogP5.93
Rot. Bonds8

About [(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate

[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate (PubChem CID 126609661) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is [(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate
PubChem CID126609661
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)c1cn(-c2cccs2)c2ccccc12
InChIInChI=1S/C21H24N2O2S/c1-3-4-5-6-11-19(22-25-16(2)24)18-15-23(21-13-9-14-26-21)20-12-8-7-10-17(18)20/h7-10,12-15H,3-6,11H2,1-2H3/b22-19+
InChIKeyHDMONJCRAYZFFE-ZBJSNUHESA-N
XLogP5.93
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

[(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate
CID 126609674
[(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
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate
CID 145280176
[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 129223384
methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate
CID 22591996
acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine
CID 144937891
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate
CID 145280248
[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate
CID 144937941
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
CID 123957224
[(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate
CID 155429567
1-(1-methylindol-3-yl)octan-1-one
CID 43340220

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate?
The IUPAC name of [(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate (CID 126609661) is [(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate.
What is the SMILES notation for [(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate?
The canonical SMILES for [(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate is CCCCCC/C(=N\OC(C)=O)c1cn(-c2cccs2)c2ccccc12.
What is the InChIKey of [(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate?
The InChIKey is HDMONJCRAYZFFE-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-3-4-5-6-11-19(22-25-16(2)24)18-15-23(21-13-9-14-26-21)20-12-8-7-10-17(18)20/h7-10,12-15H,3-6,11H2,1-2H3/b22-19+.
What are the key properties of [(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate?
[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate has a molecular weight of 368.50 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate is sourced from PubChem (CID 126609661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).