methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate

C43H45BrFN3O5S2 — CID 177308623

IUPACmethyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate
SMILESC=Cc1c(Oc2cccc(-c3ccn(C(CCCC(C)(C)CSCC(=O)OC)c4cccc(Br)c4)n3)c2)ccc2c1ccn2S(=O)(=O)C1(C)CC=CC=C1F
InChIInChI=1S/C43H45BrFN3O5S2/c1-6-34-35-20-25-48(55(50,51)43(4)23-8-7-17-40(43)45)38(35)18-19-39(34)53-33-15-10-12-30(27-33)36-21-24-47(46-36)37(31-13-9-14-32(44)26-31)16-11-22-42(2,3)29-54-28-41(49)52-5/h6-10,12-15,17-21,24-27,37H,1,11,16,22-23,28-29H2,2-5H3
InChIKeyPAHIYJGROTVPBE-UHFFFAOYSA-N
MW846.89 g/mol
LogP11.14
Rot. Bonds16

About methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate

methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate (PubChem CID 177308623) has the molecular formula C43H45BrFN3O5S2 and a molecular weight of 846.89 g/mol. Its IUPAC name is methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate
PubChem CID177308623
Molecular FormulaC43H45BrFN3O5S2
Molecular Weight846.89 g/mol
Exact Mass845.20
IUPAC Namemethyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate
SMILESC=Cc1c(Oc2cccc(-c3ccn(C(CCCC(C)(C)CSCC(=O)OC)c4cccc(Br)c4)n3)c2)ccc2c1ccn2S(=O)(=O)C1(C)CC=CC=C1F
InChIInChI=1S/C43H45BrFN3O5S2/c1-6-34-35-20-25-48(55(50,51)43(4)23-8-7-17-40(43)45)38(35)18-19-39(34)53-33-15-10-12-30(27-33)36-21-24-47(46-36)37(31-13-9-14-32(44)26-31)16-11-22-42(2,3)29-54-28-41(49)52-5/h6-10,12-15,17-21,24-27,37H,1,11,16,22-23,28-29H2,2-5H3
InChIKeyPAHIYJGROTVPBE-UHFFFAOYSA-N
XLogP11.14
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.89
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate?
The IUPAC name of methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate (CID 177308623) is methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate is C=Cc1c(Oc2cccc(-c3ccn(C(CCCC(C)(C)CSCC(=O)OC)c4cccc(Br)c4)n3)c2)ccc2c1ccn2S(=O)(=O)C1(C)CC=CC=C1F.
What is the InChIKey of methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate?
The InChIKey is PAHIYJGROTVPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45BrFN3O5S2/c1-6-34-35-20-25-48(55(50,51)43(4)23-8-7-17-40(43)45)38(35)18-19-39(34)53-33-15-10-12-30(27-33)36-21-24-47(46-36)37(31-13-9-14-32(44)26-31)16-11-22-42(2,3)29-54-28-41(49)52-5/h6-10,12-15,17-21,24-27,37H,1,11,16,22-23,28-29H2,2-5H3.
What are the key properties of methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate?
methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate has a molecular weight of 846.89 g/mol, XLogP of 11.14, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3-bromophenyl)-6-[3-[3-[4-ethenyl-1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexyl]sulfanylacetate is sourced from PubChem (CID 177308623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).