ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate

C42H48F2N4O5S — CID 171076689

IUPACethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate
SMILESC=Cc1c(Oc2ccc(F)c(-c3n[nH]c(C(C)(CCCC(C)(C)CSCC(=O)OCC)c4cccc(CCC(=O)OCC)c4)n3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C42H48F2N4O5S/c1-7-30-31-18-21-45-35(31)24-34(44)38(30)53-29-15-16-33(43)32(23-29)39-46-40(48-47-39)42(6,20-11-19-41(4,5)26-54-25-37(50)52-9-3)28-13-10-12-27(22-28)14-17-36(49)51-8-2/h7,10,12-13,15-16,18,21-24,45H,1,8-9,11,14,17,19-20,25-26H2,2-6H3,(H,46,47,48)
InChIKeyMVWMNNHCFJNYJO-UHFFFAOYSA-N
MW758.93 g/mol
LogP9.96
Rot. Bonds19

About ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate

ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate (PubChem CID 171076689) has the molecular formula C42H48F2N4O5S and a molecular weight of 758.93 g/mol. Its IUPAC name is ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate
PubChem CID171076689
Molecular FormulaC42H48F2N4O5S
Molecular Weight758.93 g/mol
Exact Mass758.33
IUPAC Nameethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate
SMILESC=Cc1c(Oc2ccc(F)c(-c3n[nH]c(C(C)(CCCC(C)(C)CSCC(=O)OCC)c4cccc(CCC(=O)OCC)c4)n3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C42H48F2N4O5S/c1-7-30-31-18-21-45-35(31)24-34(44)38(30)53-29-15-16-33(43)32(23-29)39-46-40(48-47-39)42(6,20-11-19-41(4,5)26-54-25-37(50)52-9-3)28-13-10-12-27(22-28)14-17-36(49)51-8-2/h7,10,12-13,15-16,18,21-24,45H,1,8-9,11,14,17,19-20,25-26H2,2-6H3,(H,46,47,48)
InChIKeyMVWMNNHCFJNYJO-UHFFFAOYSA-N
XLogP9.96
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate (CID 171076689) is ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate is C=Cc1c(Oc2ccc(F)c(-c3n[nH]c(C(C)(CCCC(C)(C)CSCC(=O)OCC)c4cccc(CCC(=O)OCC)c4)n3)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate?
The InChIKey is MVWMNNHCFJNYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2N4O5S/c1-7-30-31-18-21-45-35(31)24-34(44)38(30)53-29-15-16-33(43)32(23-29)39-46-40(48-47-39)42(6,20-11-19-41(4,5)26-54-25-37(50)52-9-3)28-13-10-12-27(22-28)14-17-36(49)51-8-2/h7,10,12-13,15-16,18,21-24,45H,1,8-9,11,14,17,19-20,25-26H2,2-6H3,(H,46,47,48).
What are the key properties of ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate?
ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate has a molecular weight of 758.93 g/mol, XLogP of 9.96, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate is sourced from PubChem (CID 171076689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).