[4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite

C30H25BrF2I2N3O2PS3 — CID 171077496

About [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite

[4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite (PubChem CID 171077496) has the molecular formula C30H25BrF2I2N3O2PS3 and a molecular weight of 958.43 g/mol. Its IUPAC name is [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite.

Molecular Properties

• Compound Name: [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite
• PubChem CID: 171077496
• Molecular Formula: C30H25BrF2I2N3O2PS3
• Molecular Weight: 958.43 g/mol
• Exact Mass: 956.81
• IUPAC Name: [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite
• SMILES: O=C(CCSCCSCCc1c(Oc2ccc(F)c(-c3ccn(PI)n3)c2)c(F)cc2c1ccn2SI)c1cccc(Br)c1
• InChI: InChI=1S/C30H25BrF2I2N3O2PS3/c31-20-3-1-2-19(16-20)29(39)9-13-43-15-14-42-12-8-23-22-6-10-37(44-35)28(22)18-26(33)30(23)40-21-4-5-25(32)24(17-21)27-7-11-38(36-27)41-34/h1-7,10-11,16-18,41H,8-9,12-15H2
• InChIKey: ZMEIIKPGOYQSJD-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 49.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.43
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite?

The IUPAC name of [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite (CID 171077496) is [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite.

What is the SMILES notation for [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite?

The canonical SMILES for [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite is O=C(CCSCCSCCc1c(Oc2ccc(F)c(-c3ccn(PI)n3)c2)c(F)cc2c1ccn2SI)c1cccc(Br)c1.

What is the InChIKey of [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite?

The InChIKey is ZMEIIKPGOYQSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrF2I2N3O2PS3/c31-20-3-1-2-19(16-20)29(39)9-13-43-15-14-42-12-8-23-22-6-10-37(44-35)28(22)18-26(33)30(23)40-21-4-5-25(32)24(17-21)27-7-11-38(36-27)41-34/h1-7,10-11,16-18,41H,8-9,12-15H2.

What are the key properties of [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite?

[4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite has a molecular weight of 958.43 g/mol, XLogP of 11.26, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[3-(3-bromophenyl)-3-oxopropyl]sulfanylethylsulfanyl]ethyl]-6-fluoro-5-[4-fluoro-3-(1-iodophosphanylpyrazol-3-yl)phenoxy]indol-1-yl] thiohypoiodite is sourced from PubChem (CID 171077496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).