7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole

C₁₆H₁₅BrINO₂S — CID 141393321

About 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole

7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole (PubChem CID 141393321) has the molecular formula C₁₆H₁₅BrINO₂S and a molecular weight of 492.18 g/mol. Its IUPAC name is 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole.

Molecular Properties

• Compound Name: 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole
• PubChem CID: 141393321
• Molecular Formula: C₁₆H₁₅BrINO₂S
• Molecular Weight: 492.18 g/mol
• Exact Mass: 490.91
• IUPAC Name: 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole
• SMILES: CC1=CC(C)(S(=O)(=O)n2ccc3cccc(Br)c32)CC=C1I
• InChI: InChI=1S/C16H15BrINO2S/c1-11-10-16(2,8-6-14(11)18)22(20,21)19-9-7-12-4-3-5-13(17)15(12)19/h3-7,9-10H,8H2,1-2H3
• InChIKey: BQUFHYFVTJNJPN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 39.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.18
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole?

The IUPAC name of 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole (CID 141393321) is 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole.

What is the SMILES notation for 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole?

The canonical SMILES for 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole is CC1=CC(C)(S(=O)(=O)n2ccc3cccc(Br)c32)CC=C1I.

What is the InChIKey of 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole?

The InChIKey is BQUFHYFVTJNJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrINO2S/c1-11-10-16(2,8-6-14(11)18)22(20,21)19-9-7-12-4-3-5-13(17)15(12)19/h3-7,9-10H,8H2,1-2H3.

What are the key properties of 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole?

7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole has a molecular weight of 492.18 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole is sourced from PubChem (CID 141393321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141393321 — identifiers, structure, computed properties (public domain)

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