2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide

C36H45IN4 — CID 174060112

About 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide

2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide (PubChem CID 174060112) has the molecular formula C36H45IN4 and a molecular weight of 660.69 g/mol. Its IUPAC name is 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide
• PubChem CID: 174060112
• Molecular Formula: C36H45IN4
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.27
• IUPAC Name: 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide
• SMILES: CCN1C(=CC=C2CCCC(C=CC3=Nc4ccccc4C3(C)C)=C2N2CCNCC2)C(C)(C)c2ccccc21.I
• InChI: InChI=1S/C36H44N4.HI/c1-6-40-31-17-10-8-15-29(31)36(4,5)33(40)21-19-27-13-11-12-26(34(27)39-24-22-37-23-25-39)18-20-32-35(2,3)28-14-7-9-16-30(28)38-32;/h7-10,14-21,37H,6,11-13,22-25H2,1-5H3;1H
• InChIKey: YWZOPCGZZXLROY-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 30.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide?

The IUPAC name of 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide (CID 174060112) is 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide.

What is the SMILES notation for 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide?

The canonical SMILES for 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide is CCN1C(=CC=C2CCCC(C=CC3=Nc4ccccc4C3(C)C)=C2N2CCNCC2)C(C)(C)c2ccccc21.I.

What is the InChIKey of 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide?

The InChIKey is YWZOPCGZZXLROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4.HI/c1-6-40-31-17-10-8-15-29(31)36(4,5)33(40)21-19-27-13-11-12-26(34(27)39-24-22-37-23-25-39)18-20-32-35(2,3)28-14-7-9-16-30(28)38-32;/h7-10,14-21,37H,6,11-13,22-25H2,1-5H3;1H.

What are the key properties of 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide?

2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide has a molecular weight of 660.69 g/mol, XLogP of 8.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide is sourced from PubChem (CID 174060112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).