propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate

C36H37BrF5N5O4S — CID 174272481

IUPACpropan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1cccc(C(NCC(F)(F)CCSCCO)c2nc(-c3cc(Oc4c(F)c(F)c5[nH]ccc5c4Br)ccc3F)n(C)n2)c1
InChIInChI=1S/C36H37BrF5N5O4S/c1-20(2)50-27(49)10-7-21-5-4-6-22(17-21)31(44-19-36(41,42)12-15-52-16-14-48)34-45-35(47(3)46-34)25-18-23(8-9-26(25)38)51-33-28(37)24-11-13-43-32(24)29(39)30(33)40/h4-6,8-9,11,13,17-18,20,31,43-44,48H,7,10,12,14-16,19H2,1-3H3
InChIKeyHQTIFIDNZPJESW-UHFFFAOYSA-N
MW810.68 g/mol
LogP8.25
Rot. Bonds17

About propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate

propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate (PubChem CID 174272481) has the molecular formula C36H37BrF5N5O4S and a molecular weight of 810.68 g/mol. Its IUPAC name is propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate
PubChem CID174272481
Molecular FormulaC36H37BrF5N5O4S
Molecular Weight810.68 g/mol
Exact Mass809.17
IUPAC Namepropan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1cccc(C(NCC(F)(F)CCSCCO)c2nc(-c3cc(Oc4c(F)c(F)c5[nH]ccc5c4Br)ccc3F)n(C)n2)c1
InChIInChI=1S/C36H37BrF5N5O4S/c1-20(2)50-27(49)10-7-21-5-4-6-22(17-21)31(44-19-36(41,42)12-15-52-16-14-48)34-45-35(47(3)46-34)25-18-23(8-9-26(25)38)51-33-28(37)24-11-13-43-32(24)29(39)30(33)40/h4-6,8-9,11,13,17-18,20,31,43-44,48H,7,10,12,14-16,19H2,1-3H3
InChIKeyHQTIFIDNZPJESW-UHFFFAOYSA-N
XLogP8.25
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.68
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate with MolForge

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Related Compounds

3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid
CID 167505597
ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate
CID 171076800
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
methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate
CID 167504816
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
ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate
CID 171078769
3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid
CID 167505021
ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate
CID 171076755
3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid
CID 167504997
3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
CID 167504970
3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid
CID 167505068
ethyl 3-[3-[1-[3-[2-fluoro-5-[1-(2-fluoro-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]ethyl]phenyl]propanoate
CID 171781372

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate?
The IUPAC name of propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate (CID 174272481) is propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate.
What is the SMILES notation for propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate?
The canonical SMILES for propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate is CC(C)OC(=O)CCc1cccc(C(NCC(F)(F)CCSCCO)c2nc(-c3cc(Oc4c(F)c(F)c5[nH]ccc5c4Br)ccc3F)n(C)n2)c1.
What is the InChIKey of propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate?
The InChIKey is HQTIFIDNZPJESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37BrF5N5O4S/c1-20(2)50-27(49)10-7-21-5-4-6-22(17-21)31(44-19-36(41,42)12-15-52-16-14-48)34-45-35(47(3)46-34)25-18-23(8-9-26(25)38)51-33-28(37)24-11-13-43-32(24)29(39)30(33)40/h4-6,8-9,11,13,17-18,20,31,43-44,48H,7,10,12,14-16,19H2,1-3H3.
What are the key properties of propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate?
propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate has a molecular weight of 810.68 g/mol, XLogP of 8.25, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate is sourced from PubChem (CID 174272481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).