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

C39H45BrF2N4O3S — CID 171076940

IUPAC4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal
SMILESCC(C=O)CCc1cccc(C(C)(CCCC(C)(C)CSCCO)c2nc(-c3cc(Oc4c(F)cc5[nH]ccc5c4Br)ccc3F)n(C)n2)c1
InChIInChI=1S/C39H45BrF2N4O3S/c1-25(23-48)10-11-26-8-6-9-27(20-26)39(4,16-7-15-38(2,3)24-50-19-18-47)37-44-36(46(5)45-37)30-21-28(12-13-31(30)41)49-35-32(42)22-33-29(34(35)40)14-17-43-33/h6,8-9,12-14,17,20-23,25,43,47H,7,10-11,15-16,18-19,24H2,1-5H3
InChIKeyFAVAOTVVCCYUHO-UHFFFAOYSA-N
MW767.78 g/mol
LogP9.79
Rot. Bonds17

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

4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal (PubChem CID 171076940) has the molecular formula C39H45BrF2N4O3S and a molecular weight of 767.78 g/mol. Its IUPAC name is 4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal.

Molecular Properties

Compound Name4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal
PubChem CID171076940
Molecular FormulaC39H45BrF2N4O3S
Molecular Weight767.78 g/mol
Exact Mass766.24
IUPAC Name4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal
SMILESCC(C=O)CCc1cccc(C(C)(CCCC(C)(C)CSCCO)c2nc(-c3cc(Oc4c(F)cc5[nH]ccc5c4Br)ccc3F)n(C)n2)c1
InChIInChI=1S/C39H45BrF2N4O3S/c1-25(23-48)10-11-26-8-6-9-27(20-26)39(4,16-7-15-38(2,3)24-50-19-18-47)37-44-36(46(5)45-37)30-21-28(12-13-31(30)41)49-35-32(42)22-33-29(34(35)40)14-17-43-33/h6,8-9,12-14,17,20-23,25,43,47H,7,10-11,15-16,18-19,24H2,1-5H3
InChIKeyFAVAOTVVCCYUHO-UHFFFAOYSA-N
XLogP9.79
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.78
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal?
The IUPAC name of 4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal (CID 171076940) is 4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal.
What is the SMILES notation for 4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal?
The canonical SMILES for 4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal is CC(C=O)CCc1cccc(C(C)(CCCC(C)(C)CSCCO)c2nc(-c3cc(Oc4c(F)cc5[nH]ccc5c4Br)ccc3F)n(C)n2)c1.
What is the InChIKey of 4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal?
The InChIKey is FAVAOTVVCCYUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45BrF2N4O3S/c1-25(23-48)10-11-26-8-6-9-27(20-26)39(4,16-7-15-38(2,3)24-50-19-18-47)37-44-36(46(5)45-37)30-21-28(12-13-31(30)41)49-35-32(42)22-33-29(34(35)40)14-17-43-33/h6,8-9,12-14,17,20-23,25,43,47H,7,10-11,15-16,18-19,24H2,1-5H3.
What are the key properties of 4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal?
4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal has a molecular weight of 767.78 g/mol, XLogP of 9.79, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal is sourced from PubChem (CID 171076940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).