methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate

C21H18F3NO5S — CID 68676080

IUPACmethyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H18F3NO5S/c1-29-20(26)7-3-16-11-14-10-15(21(22,23)24)2-5-18(14)25(16)31(27,28)17-4-6-19-13(12-17)8-9-30-19/h2,4-6,10-12H,3,7-9H2,1H3
InChIKeyDBMSPWVQDBZRDL-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.94
Rot. Bonds5

About methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate

methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate (PubChem CID 68676080) has the molecular formula C21H18F3NO5S and a molecular weight of 453.44 g/mol. Its IUPAC name is methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate
PubChem CID68676080
Molecular FormulaC21H18F3NO5S
Molecular Weight453.44 g/mol
Exact Mass453.09
IUPAC Namemethyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H18F3NO5S/c1-29-20(26)7-3-16-11-14-10-15(21(22,23)24)2-5-18(14)25(16)31(27,28)17-4-6-19-13(12-17)8-9-30-19/h2,4-6,10-12H,3,7-9H2,1H3
InChIKeyDBMSPWVQDBZRDL-UHFFFAOYSA-N
XLogP3.94
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate?
The IUPAC name of methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate (CID 68676080) is methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate?
The canonical SMILES for methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate is COC(=O)CCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate?
The InChIKey is DBMSPWVQDBZRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5S/c1-29-20(26)7-3-16-11-14-10-15(21(22,23)24)2-5-18(14)25(16)31(27,28)17-4-6-19-13(12-17)8-9-30-19/h2,4-6,10-12H,3,7-9H2,1H3.
What are the key properties of methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate?
methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate has a molecular weight of 453.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate is sourced from PubChem (CID 68676080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).