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

C24H26N2O8S — CID 56833735

IUPAC3-nitrooxypropyl 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[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C24H26N2O8S/c1-17-19(16-24(27)33-13-4-14-34-26(28)29)15-23(18-5-11-22(12-6-18)35(3,30)31)25(17)20-7-9-21(32-2)10-8-20/h5-12,15H,4,13-14,16H2,1-3H3
InChIKeyHGVAQSWCWWCEQC-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.55
Rot. Bonds11

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

3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 56833735) has the molecular formula C24H26N2O8S and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Name3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID56833735
Molecular FormulaC24H26N2O8S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Name3-nitrooxypropyl 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[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C24H26N2O8S/c1-17-19(16-24(27)33-13-4-14-34-26(28)29)15-23(18-5-11-22(12-6-18)35(3,30)31)25(17)20-7-9-21(32-2)10-8-20/h5-12,15H,4,13-14,16H2,1-3H3
InChIKeyHGVAQSWCWWCEQC-UHFFFAOYSA-N
XLogP3.55
TPSA126.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of 3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 56833735) is 3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for 3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for 3-nitrooxypropyl 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[N+](=O)[O-])c2C)cc1.
What is the InChIKey of 3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is HGVAQSWCWWCEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8S/c1-17-19(16-24(27)33-13-4-14-34-26(28)29)15-23(18-5-11-22(12-6-18)35(3,30)31)25(17)20-7-9-21(32-2)10-8-20/h5-12,15H,4,13-14,16H2,1-3H3.
What are the key properties of 3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 502.55 g/mol, XLogP of 3.55, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrooxypropyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 56833735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).