1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one

C30H32FNO4S — CID 159316462

IUPAC1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(OC(C)(C)Cn3c(C)cc4cc(F)ccc43)cc2)cc1
InChIInChI=1S/C30H32FNO4S/c1-5-37(34,35)28-13-8-23(9-14-28)18-26(33)17-22-6-11-27(12-7-22)36-30(3,4)20-32-21(2)16-24-19-25(31)10-15-29(24)32/h6-16,19H,5,17-18,20H2,1-4H3
InChIKeyLDEVFMMGZADFGS-UHFFFAOYSA-N
MW521.65 g/mol
LogP6.09
Rot. Bonds10

About 1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one

1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one (PubChem CID 159316462) has the molecular formula C30H32FNO4S and a molecular weight of 521.65 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one
PubChem CID159316462
Molecular FormulaC30H32FNO4S
Molecular Weight521.65 g/mol
Exact Mass521.20
IUPAC Name1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(OC(C)(C)Cn3c(C)cc4cc(F)ccc43)cc2)cc1
InChIInChI=1S/C30H32FNO4S/c1-5-37(34,35)28-13-8-23(9-14-28)18-26(33)17-22-6-11-27(12-7-22)36-30(3,4)20-32-21(2)16-24-19-25(31)10-15-29(24)32/h6-16,19H,5,17-18,20H2,1-4H3
InChIKeyLDEVFMMGZADFGS-UHFFFAOYSA-N
XLogP6.09
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one (CID 159316462) is 1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one is CCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(OC(C)(C)Cn3c(C)cc4cc(F)ccc43)cc2)cc1.
What is the InChIKey of 1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one?
The InChIKey is LDEVFMMGZADFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4S/c1-5-37(34,35)28-13-8-23(9-14-28)18-26(33)17-22-6-11-27(12-7-22)36-30(3,4)20-32-21(2)16-24-19-25(31)10-15-29(24)32/h6-16,19H,5,17-18,20H2,1-4H3.
What are the key properties of 1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one?
1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one has a molecular weight of 521.65 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylphenyl)-3-[4-[1-(5-fluoro-2-methylindol-1-yl)-2-methylpropan-2-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 159316462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).