ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate

C41H49BrFN3O4S — CID 171077051

IUPACethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)(CCCC(C)(C)CSCCO)c2cn(C)c(-c3cccc(Oc4c(F)cc5[nH]ccc5c4Br)c3)n2)c1
InChIInChI=1S/C41H49BrFN3O4S/c1-7-49-39(48)27(2)21-28-11-8-13-30(22-28)41(5,17-10-16-40(3,4)26-51-20-19-47)35-25-46(6)38(45-35)29-12-9-14-31(23-29)50-37-33(43)24-34-32(36(37)42)15-18-44-34/h8-9,11-15,18,22-25,27,44,47H,7,10,16-17,19-21,26H2,1-6H3
InChIKeyRLWDWPXJIFJWCI-UHFFFAOYSA-N
MW778.83 g/mol
LogP10.23
Rot. Bonds17

About ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate

ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171077051) has the molecular formula C41H49BrFN3O4S and a molecular weight of 778.83 g/mol. Its IUPAC name is ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171077051
Molecular FormulaC41H49BrFN3O4S
Molecular Weight778.83 g/mol
Exact Mass777.26
IUPAC Nameethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)(CCCC(C)(C)CSCCO)c2cn(C)c(-c3cccc(Oc4c(F)cc5[nH]ccc5c4Br)c3)n2)c1
InChIInChI=1S/C41H49BrFN3O4S/c1-7-49-39(48)27(2)21-28-11-8-13-30(22-28)41(5,17-10-16-40(3,4)26-51-20-19-47)35-25-46(6)38(45-35)29-12-9-14-31(23-29)50-37-33(43)24-34-32(36(37)42)15-18-44-34/h8-9,11-15,18,22-25,27,44,47H,7,10,16-17,19-21,26H2,1-6H3
InChIKeyRLWDWPXJIFJWCI-UHFFFAOYSA-N
XLogP10.23
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.83
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate (CID 171077051) is ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(C(C)(CCCC(C)(C)CSCCO)c2cn(C)c(-c3cccc(Oc4c(F)cc5[nH]ccc5c4Br)c3)n2)c1.
What is the InChIKey of ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is RLWDWPXJIFJWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49BrFN3O4S/c1-7-49-39(48)27(2)21-28-11-8-13-30(22-28)41(5,17-10-16-40(3,4)26-51-20-19-47)35-25-46(6)38(45-35)29-12-9-14-31(23-29)50-37-33(43)24-34-32(36(37)42)15-18-44-34/h8-9,11-15,18,22-25,27,44,47H,7,10,16-17,19-21,26H2,1-6H3.
What are the key properties of ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate?
ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 778.83 g/mol, XLogP of 10.23, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171077051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).