[(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate

C26H27ClN2O2 — CID 18833447

About [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate

[(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate (PubChem CID 18833447) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate
• PubChem CID: 18833447
• Molecular Formula: C26H27ClN2O2
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.18
• IUPAC Name: [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate
• SMILES: Cc1cc(C)cc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C26H27ClN2O2/c1-16-10-17(2)12-21(11-16)29-18(3)13-22-23(14-26(4,5)15-24(22)29)28-31-25(30)19-6-8-20(27)9-7-19/h6-13H,14-15H2,1-5H3/b28-23+
• InChIKey: BWQKDLKJRNIHGV-WEMUOSSPSA-N
• XLogP: 6.59
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate?

The IUPAC name of [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate (CID 18833447) is [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate.

What is the SMILES notation for [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate?

The canonical SMILES for [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate is Cc1cc(C)cc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate?

The InChIKey is BWQKDLKJRNIHGV-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-16-10-17(2)12-21(11-16)29-18(3)13-22-23(14-26(4,5)15-24(22)29)28-31-25(30)19-6-8-20(27)9-7-19/h6-13H,14-15H2,1-5H3/b28-23+.

What are the key properties of [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate?

[(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate has a molecular weight of 434.97 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 18833447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).