3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid

C17H16N2O5S — CID 89314552

IUPAC3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid
SMILESCc1cc(-c2c(C(=O)O)cc3cc(COS(C)(=O)=O)ccn23)ccn1
InChIInChI=1S/C17H16N2O5S/c1-11-7-13(3-5-18-11)16-15(17(20)21)9-14-8-12(4-6-19(14)16)10-24-25(2,22)23/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyPHNSFWHPGYFFJO-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.48
Rot. Bonds5

About 3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid

3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid (PubChem CID 89314552) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid
PubChem CID89314552
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid
SMILESCc1cc(-c2c(C(=O)O)cc3cc(COS(C)(=O)=O)ccn23)ccn1
InChIInChI=1S/C17H16N2O5S/c1-11-7-13(3-5-18-11)16-15(17(20)21)9-14-8-12(4-6-19(14)16)10-24-25(2,22)23/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyPHNSFWHPGYFFJO-UHFFFAOYSA-N
XLogP2.48
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid (CID 89314552) is 3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid is Cc1cc(-c2c(C(=O)O)cc3cc(COS(C)(=O)=O)ccn23)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid?
The InChIKey is PHNSFWHPGYFFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-11-7-13(3-5-18-11)16-15(17(20)21)9-14-8-12(4-6-19(14)16)10-24-25(2,22)23/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid?
3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-7-(methylsulfonyloxymethyl)indolizine-2-carboxylic acid is sourced from PubChem (CID 89314552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).