methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate

C39H43BrF2N4O5S — CID 171076032

IUPACmethyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
SMILESC=CS(=O)(=O)CC(C)(C)CCCC(C)(c1cccc(C[C@@H](C)C(=O)OC)c1)c1nc(-c2cc(Oc3c(F)cc4[nH]ccc4c3Br)ccc2F)n(C)n1
InChIInChI=1S/C39H43BrF2N4O5S/c1-8-52(48,49)23-38(3,4)16-10-17-39(5,26-12-9-11-25(20-26)19-24(2)36(47)50-7)37-44-35(46(6)45-37)29-21-27(13-14-30(29)41)51-34-31(42)22-32-28(33(34)40)15-18-43-32/h8-9,11-15,18,20-22,24,43H,1,10,16-17,19,23H2,2-7H3/t24-,39?/m1/s1
InChIKeyAFKWPSOXIHXOFI-OQMUSNMJSA-N
MW797.76 g/mol
LogP9.21
Rot. Bonds15

About methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate

methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171076032) has the molecular formula C39H43BrF2N4O5S and a molecular weight of 797.76 g/mol. Its IUPAC name is methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171076032
Molecular FormulaC39H43BrF2N4O5S
Molecular Weight797.76 g/mol
Exact Mass796.21
IUPAC Namemethyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
SMILESC=CS(=O)(=O)CC(C)(C)CCCC(C)(c1cccc(C[C@@H](C)C(=O)OC)c1)c1nc(-c2cc(Oc3c(F)cc4[nH]ccc4c3Br)ccc2F)n(C)n1
InChIInChI=1S/C39H43BrF2N4O5S/c1-8-52(48,49)23-38(3,4)16-10-17-39(5,26-12-9-11-25(20-26)19-24(2)36(47)50-7)37-44-35(46(6)45-37)29-21-27(13-14-30(29)41)51-34-31(42)22-32-28(33(34)40)15-18-43-32/h8-9,11-15,18,20-22,24,43H,1,10,16-17,19,23H2,2-7H3/t24-,39?/m1/s1
InChIKeyAFKWPSOXIHXOFI-OQMUSNMJSA-N
XLogP9.21
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.76
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate (CID 171076032) is methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate is C=CS(=O)(=O)CC(C)(C)CCCC(C)(c1cccc(C[C@@H](C)C(=O)OC)c1)c1nc(-c2cc(Oc3c(F)cc4[nH]ccc4c3Br)ccc2F)n(C)n1.
What is the InChIKey of methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is AFKWPSOXIHXOFI-OQMUSNMJSA-N. The full InChI is InChI=1S/C39H43BrF2N4O5S/c1-8-52(48,49)23-38(3,4)16-10-17-39(5,26-12-9-11-25(20-26)19-24(2)36(47)50-7)37-44-35(46(6)45-37)29-21-27(13-14-30(29)41)51-34-31(42)22-32-28(33(34)40)15-18-43-32/h8-9,11-15,18,20-22,24,43H,1,10,16-17,19,23H2,2-7H3/t24-,39?/m1/s1.
What are the key properties of methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 797.76 g/mol, XLogP of 9.21, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-ethenylsulfonyl-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171076032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).