methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate

C33H28F2N4O5S2 — CID 167505348

IUPACmethyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate
SMILESCOC(=O)CCc1nc(Cc2cnc(-c3cc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccc(C)cc5)c4C)ccc3F)[nH]2)cs1
InChIInChI=1S/C33H28F2N4O5S2/c1-19-4-7-24(8-5-19)46(41,42)39-13-12-25-20(2)32(28(35)16-29(25)39)44-23-6-9-27(34)26(15-23)33-36-17-21(38-33)14-22-18-45-30(37-22)10-11-31(40)43-3/h4-9,12-13,15-18H,10-11,14H2,1-3H3,(H,36,38)
InChIKeyHSDUISILWQDRLO-UHFFFAOYSA-N
MW662.74 g/mol
LogP7.11
Rot. Bonds10

About methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate

methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate (PubChem CID 167505348) has the molecular formula C33H28F2N4O5S2 and a molecular weight of 662.74 g/mol. Its IUPAC name is methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate
PubChem CID167505348
Molecular FormulaC33H28F2N4O5S2
Molecular Weight662.74 g/mol
Exact Mass662.15
IUPAC Namemethyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate
SMILESCOC(=O)CCc1nc(Cc2cnc(-c3cc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccc(C)cc5)c4C)ccc3F)[nH]2)cs1
InChIInChI=1S/C33H28F2N4O5S2/c1-19-4-7-24(8-5-19)46(41,42)39-13-12-25-20(2)32(28(35)16-29(25)39)44-23-6-9-27(34)26(15-23)33-36-17-21(38-33)14-22-18-45-30(37-22)10-11-31(40)43-3/h4-9,12-13,15-18H,10-11,14H2,1-3H3,(H,36,38)
InChIKeyHSDUISILWQDRLO-UHFFFAOYSA-N
XLogP7.11
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate (CID 167505348) is methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate is COC(=O)CCc1nc(Cc2cnc(-c3cc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccc(C)cc5)c4C)ccc3F)[nH]2)cs1.
What is the InChIKey of methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate?
The InChIKey is HSDUISILWQDRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O5S2/c1-19-4-7-24(8-5-19)46(41,42)39-13-12-25-20(2)32(28(35)16-29(25)39)44-23-6-9-27(34)26(15-23)33-36-17-21(38-33)14-22-18-45-30(37-22)10-11-31(40)43-3/h4-9,12-13,15-18H,10-11,14H2,1-3H3,(H,36,38).
What are the key properties of methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate?
methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate has a molecular weight of 662.74 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate is sourced from PubChem (CID 167505348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).