methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate

C33H36FNO5S — CID 158539789

IUPACmethyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(CCc3cccc(-c4c(C)n(CCCS(C)(=O)=O)c5ccc(F)cc45)c3C)ccc21
InChIInChI=1S/C33H36FNO5S/c1-21-24(11-9-23-10-13-28-25(18-32(36)39-3)20-40-31(28)17-23)7-5-8-27(21)33-22(2)35(15-6-16-41(4,37)38)30-14-12-26(34)19-29(30)33/h5,7-8,10,12-14,17,19,25H,6,9,11,15-16,18,20H2,1-4H3/t25-/m1/s1
InChIKeyHOJNAADQAZESEC-RUZDIDTESA-N
MW577.72 g/mol
LogP6.32
Rot. Bonds10

About methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 158539789) has the molecular formula C33H36FNO5S and a molecular weight of 577.72 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID158539789
Molecular FormulaC33H36FNO5S
Molecular Weight577.72 g/mol
Exact Mass577.23
IUPAC Namemethyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(CCc3cccc(-c4c(C)n(CCCS(C)(=O)=O)c5ccc(F)cc45)c3C)ccc21
InChIInChI=1S/C33H36FNO5S/c1-21-24(11-9-23-10-13-28-25(18-32(36)39-3)20-40-31(28)17-23)7-5-8-27(21)33-22(2)35(15-6-16-41(4,37)38)30-14-12-26(34)19-29(30)33/h5,7-8,10,12-14,17,19,25H,6,9,11,15-16,18,20H2,1-4H3/t25-/m1/s1
InChIKeyHOJNAADQAZESEC-RUZDIDTESA-N
XLogP6.32
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 158539789) is methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(CCc3cccc(-c4c(C)n(CCCS(C)(=O)=O)c5ccc(F)cc45)c3C)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is HOJNAADQAZESEC-RUZDIDTESA-N. The full InChI is InChI=1S/C33H36FNO5S/c1-21-24(11-9-23-10-13-28-25(18-32(36)39-3)20-40-31(28)17-23)7-5-8-27(21)33-22(2)35(15-6-16-41(4,37)38)30-14-12-26(34)19-29(30)33/h5,7-8,10,12-14,17,19,25H,6,9,11,15-16,18,20H2,1-4H3/t25-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 577.72 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 158539789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).