3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

C23H24FNO5S — CID 56833837

IUPAC3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H24FNO5S/c1-16-18(15-23(27)30-13-3-12-26)14-22(25(16)20-8-6-19(24)7-9-20)17-4-10-21(11-5-17)31(2,28)29/h4-11,14,26H,3,12-13,15H2,1-2H3
InChIKeyBHIQGNHOQLOMNC-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.46
Rot. Bonds8

About 3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 56833837) has the molecular formula C23H24FNO5S and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Name3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID56833837
Molecular FormulaC23H24FNO5S
Molecular Weight445.51 g/mol
Exact Mass445.14
IUPAC Name3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H24FNO5S/c1-16-18(15-23(27)30-13-3-12-26)14-22(25(16)20-8-6-19(24)7-9-20)17-4-10-21(11-5-17)31(2,28)29/h4-11,14,26H,3,12-13,15H2,1-2H3
InChIKeyBHIQGNHOQLOMNC-UHFFFAOYSA-N
XLogP3.46
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of 3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 56833837) is 3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for 3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for 3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is Cc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is BHIQGNHOQLOMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5S/c1-16-18(15-23(27)30-13-3-12-26)14-22(25(16)20-8-6-19(24)7-9-20)17-4-10-21(11-5-17)31(2,28)29/h4-11,14,26H,3,12-13,15H2,1-2H3.
What are the key properties of 3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 445.51 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 56833837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).