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

C22H21ClN2O2S — CID 18833480

IUPAC[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate
SMILESCc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)C/C2=N\OC(=O)c1cccs1
InChIInChI=1S/C22H21ClN2O2S/c1-14-11-17-18(24-27-21(26)20-5-4-10-28-20)12-22(2,3)13-19(17)25(14)16-8-6-15(23)7-9-16/h4-11H,12-13H2,1-3H3/b24-18+
InChIKeyNPDWVQNBOUDUNV-HKOYGPOVSA-N
MW412.94 g/mol
LogP6.03
Rot. Bonds3

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

[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate (PubChem CID 18833480) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate
PubChem CID18833480
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate
SMILESCc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)C/C2=N\OC(=O)c1cccs1
InChIInChI=1S/C22H21ClN2O2S/c1-14-11-17-18(24-27-21(26)20-5-4-10-28-20)12-22(2,3)13-19(17)25(14)16-8-6-15(23)7-9-16/h4-11H,12-13H2,1-3H3/b24-18+
InChIKeyNPDWVQNBOUDUNV-HKOYGPOVSA-N
XLogP6.03
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 56.03
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)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate (CID 18833480) is [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate is Cc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)C/C2=N\OC(=O)c1cccs1.
What is the InChIKey of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
The InChIKey is NPDWVQNBOUDUNV-HKOYGPOVSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-14-11-17-18(24-27-21(26)20-5-4-10-28-20)12-22(2,3)13-19(17)25(14)16-8-6-15(23)7-9-16/h4-11H,12-13H2,1-3H3/b24-18+.
What are the key properties of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate has a molecular weight of 412.94 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 18833480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).