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

C39H44BrF2N3O6S — CID 171076050

IUPACmethyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CCO)n2ccc(-c3cc(Oc4c(F)cc5[nH]ccc5c4Br)ccc3F)n2)c1
InChIInChI=1S/C39H44BrF2N3O6S/c1-25(37(47)50-5)20-26-8-6-9-27(21-26)39(4,15-7-14-38(2,3)24-52(48,49)19-18-46)45-17-13-33(44-45)30-22-28(10-11-31(30)41)51-36-32(42)23-34-29(35(36)40)12-16-43-34/h6,8-13,16-17,21-23,25,43,46H,7,14-15,18-20,24H2,1-5H3/t25-,39?/m1/s1
InChIKeyFLGCTNSQCGCBQO-KTBCMYLHSA-N
MW800.76 g/mol
LogP8.58
Rot. Bonds16

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

methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171076050) has the molecular formula C39H44BrF2N3O6S and a molecular weight of 800.76 g/mol. Its IUPAC name is methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171076050
Molecular FormulaC39H44BrF2N3O6S
Molecular Weight800.76 g/mol
Exact Mass799.21
IUPAC Namemethyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CCO)n2ccc(-c3cc(Oc4c(F)cc5[nH]ccc5c4Br)ccc3F)n2)c1
InChIInChI=1S/C39H44BrF2N3O6S/c1-25(37(47)50-5)20-26-8-6-9-27(21-26)39(4,15-7-14-38(2,3)24-52(48,49)19-18-46)45-17-13-33(44-45)30-22-28(10-11-31(30)41)51-36-32(42)23-34-29(35(36)40)12-16-43-34/h6,8-13,16-17,21-23,25,43,46H,7,14-15,18-20,24H2,1-5H3/t25-,39?/m1/s1
InChIKeyFLGCTNSQCGCBQO-KTBCMYLHSA-N
XLogP8.58
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.76
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-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-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate (CID 171076050) is methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate is COC(=O)[C@H](C)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CCO)n2ccc(-c3cc(Oc4c(F)cc5[nH]ccc5c4Br)ccc3F)n2)c1.
What is the InChIKey of methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is FLGCTNSQCGCBQO-KTBCMYLHSA-N. The full InChI is InChI=1S/C39H44BrF2N3O6S/c1-25(37(47)50-5)20-26-8-6-9-27(21-26)39(4,15-7-14-38(2,3)24-52(48,49)19-18-46)45-17-13-33(44-45)30-22-28(10-11-31(30)41)51-36-32(42)23-34-29(35(36)40)12-16-43-34/h6,8-13,16-17,21-23,25,43,46H,7,14-15,18-20,24H2,1-5H3/t25-,39?/m1/s1.
What are the key properties of methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 800.76 g/mol, XLogP of 8.58, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171076050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).