methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate

C35H35BrFN3O4S — CID 174266543

About methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate

methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate (PubChem CID 174266543) has the molecular formula C35H35BrFN3O4S and a molecular weight of 692.65 g/mol. Its IUPAC name is methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate.

Molecular Properties

• Compound Name: methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate
• PubChem CID: 174266543
• Molecular Formula: C35H35BrFN3O4S
• Molecular Weight: 692.65 g/mol
• Exact Mass: 691.15
• IUPAC Name: methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate
• SMILES: COC(=O)CSCC(C)(C)CCCC(c1cccc(Br)c1)n1ccc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3C=O)c2)n1
• InChI: InChI=1S/C35H35BrFN3O4S/c1-35(2,22-45-21-33(42)43-3)14-6-11-32(24-8-4-9-25(36)17-24)40-16-13-30(39-40)23-7-5-10-26(18-23)44-34-28(20-41)27-12-15-38-31(27)19-29(34)37/h4-5,7-10,12-13,15-20,32,38H,6,11,14,21-22H2,1-3H3
• InChIKey: ZDNWGFKMPYPDOH-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.65
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate?

The IUPAC name of methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate (CID 174266543) is methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate.

What is the SMILES notation for methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate?

The canonical SMILES for methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate is COC(=O)CSCC(C)(C)CCCC(c1cccc(Br)c1)n1ccc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3C=O)c2)n1.

What is the InChIKey of methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate?

The InChIKey is ZDNWGFKMPYPDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BrFN3O4S/c1-35(2,22-45-21-33(42)43-3)14-6-11-32(24-8-4-9-25(36)17-24)40-16-13-30(39-40)23-7-5-10-26(18-23)44-34-28(20-41)27-12-15-38-31(27)19-29(34)37/h4-5,7-10,12-13,15-20,32,38H,6,11,14,21-22H2,1-3H3.

What are the key properties of methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate?

methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate has a molecular weight of 692.65 g/mol, XLogP of 9.23, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(3-bromophenyl)-6-[3-[3-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate is sourced from PubChem (CID 174266543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).