[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate

C23H24N2O2S — CID 18833369

IUPAC[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate
SMILESCc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2cccs2)cc1
InChIInChI=1S/C23H24N2O2S/c1-15-7-9-17(10-8-15)25-16(2)12-18-19(13-23(3,4)14-20(18)25)24-27-22(26)21-6-5-11-28-21/h5-12H,13-14H2,1-4H3/b24-19+
InChIKeyKZIRVQLGMAGERH-LYBHJNIJSA-N
MW392.52 g/mol
LogP5.69
Rot. Bonds3

About [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate

[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate (PubChem CID 18833369) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate
PubChem CID18833369
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate
SMILESCc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2cccs2)cc1
InChIInChI=1S/C23H24N2O2S/c1-15-7-9-17(10-8-15)25-16(2)12-18-19(13-23(3,4)14-20(18)25)24-27-22(26)21-6-5-11-28-21/h5-12H,13-14H2,1-4H3/b24-19+
InChIKeyKZIRVQLGMAGERH-LYBHJNIJSA-N
XLogP5.69
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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 [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate (CID 18833369) is [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate is Cc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2cccs2)cc1.
What is the InChIKey of [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
The InChIKey is KZIRVQLGMAGERH-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-15-7-9-17(10-8-15)25-16(2)12-18-19(13-23(3,4)14-20(18)25)24-27-22(26)21-6-5-11-28-21/h5-12H,13-14H2,1-4H3/b24-19+.
What are the key properties of [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 18833369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).