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

C24H27NO6S — CID 56833841

IUPAC3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO)c2C)cc1
InChIInChI=1S/C24H27NO6S/c1-17-19(16-24(27)31-14-4-13-26)15-23(18-5-11-22(12-6-18)32(3,28)29)25(17)20-7-9-21(30-2)10-8-20/h5-12,15,26H,4,13-14,16H2,1-3H3
InChIKeyZRYAKPZQCKODEV-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.33
Rot. Bonds9

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

3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 56833841) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Name3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID56833841
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO)c2C)cc1
InChIInChI=1S/C24H27NO6S/c1-17-19(16-24(27)31-14-4-13-26)15-23(18-5-11-22(12-6-18)32(3,28)29)25(17)20-7-9-21(30-2)10-8-20/h5-12,15,26H,4,13-14,16H2,1-3H3
InChIKeyZRYAKPZQCKODEV-UHFFFAOYSA-N
XLogP3.33
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of 3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 56833841) is 3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for 3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for 3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO)c2C)cc1.
What is the InChIKey of 3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is ZRYAKPZQCKODEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-17-19(16-24(27)31-14-4-13-26)15-23(18-5-11-22(12-6-18)32(3,28)29)25(17)20-7-9-21(30-2)10-8-20/h5-12,15,26H,4,13-14,16H2,1-3H3.
What are the key properties of 3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 457.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 56833841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).