methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate

C34H31BrF2IN3O4S — CID 171078541

About methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate

methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate (PubChem CID 171078541) has the molecular formula C34H31BrF2IN3O4S and a molecular weight of 822.51 g/mol. Its IUPAC name is methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate.

Molecular Properties

• Compound Name: methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate
• PubChem CID: 171078541
• Molecular Formula: C34H31BrF2IN3O4S
• Molecular Weight: 822.51 g/mol
• Exact Mass: 821.02
• IUPAC Name: methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate
• SMILES: COC(=O)C(C)(C)CCCC(c1cccc(Br)c1)n1ccc(-c2cc(Oc3c(F)cc4c(ccn4SI)c3CC=O)ccc2F)n1
• InChI: InChI=1S/C34H31BrF2IN3O4S/c1-34(2,33(43)44-3)14-5-8-30(21-6-4-7-22(35)18-21)40-15-12-29(39-40)26-19-23(9-10-27(26)36)45-32-25(13-17-42)24-11-16-41(46-38)31(24)20-28(32)37/h4,6-7,9-12,15-20,30H,5,8,13-14H2,1-3H3
• InChIKey: CFILBFVMYXWNKS-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 75.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.51
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate?

The IUPAC name of methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate (CID 171078541) is methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate.

What is the SMILES notation for methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate?

The canonical SMILES for methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate is COC(=O)C(C)(C)CCCC(c1cccc(Br)c1)n1ccc(-c2cc(Oc3c(F)cc4c(ccn4SI)c3CC=O)ccc2F)n1.

What is the InChIKey of methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate?

The InChIKey is CFILBFVMYXWNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrF2IN3O4S/c1-34(2,33(43)44-3)14-5-8-30(21-6-4-7-22(35)18-21)40-15-12-29(39-40)26-19-23(9-10-27(26)36)45-32-25(13-17-42)24-11-16-41(46-38)31(24)20-28(32)37/h4,6-7,9-12,15-20,30H,5,8,13-14H2,1-3H3.

What are the key properties of methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate?

methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate has a molecular weight of 822.51 g/mol, XLogP of 9.88, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate is sourced from PubChem (CID 171078541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).