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

C25H25BrN2O2 — CID 18833374

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

[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 4-bromobenzoate (PubChem CID 18833374) has the molecular formula C25H25BrN2O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 4-bromobenzoate.

Molecular Properties

• Compound Name: [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 4-bromobenzoate
• PubChem CID: 18833374
• Molecular Formula: C25H25BrN2O2
• Molecular Weight: 465.39 g/mol
• Exact Mass: 464.11
• IUPAC Name: [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 4-bromobenzoate
• SMILES: Cc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C25H25BrN2O2/c1-16-5-11-20(12-6-16)28-17(2)13-21-22(14-25(3,4)15-23(21)28)27-30-24(29)18-7-9-19(26)10-8-18/h5-13H,14-15H2,1-4H3/b27-22+
• InChIKey: CSEWUZXYCBMRSN-HPNDGRJYSA-N
• XLogP: 6.39
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.39
LogP ≤ 5	6.39
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)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 4-bromobenzoate?

The IUPAC name of [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 4-bromobenzoate (CID 18833374) is [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 4-bromobenzoate.

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

The canonical SMILES for [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 4-bromobenzoate is Cc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2ccc(Br)cc2)cc1.

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

The InChIKey is CSEWUZXYCBMRSN-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H25BrN2O2/c1-16-5-11-20(12-6-16)28-17(2)13-21-22(14-25(3,4)15-23(21)28)27-30-24(29)18-7-9-19(26)10-8-18/h5-13H,14-15H2,1-4H3/b27-22+.

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

[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 4-bromobenzoate has a molecular weight of 465.39 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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] 4-bromobenzoate is sourced from PubChem (CID 18833374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).