methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate

C21H24N2O6S2 — CID 1015638

IUPACmethyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)OC
InChIInChI=1S/C21H24N2O6S2/c1-4-12-30(25,26)19-17-14-16(15-6-9-22-10-7-15)8-11-23(17)18(21(24)29-3)20(19)31(27,28)13-5-2/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyNKEAHESALVUHAE-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.16
Rot. Bonds8

About methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate

methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate (PubChem CID 1015638) has the molecular formula C21H24N2O6S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate
PubChem CID1015638
Molecular FormulaC21H24N2O6S2
Molecular Weight464.57 g/mol
Exact Mass464.11
IUPAC Namemethyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)OC
InChIInChI=1S/C21H24N2O6S2/c1-4-12-30(25,26)19-17-14-16(15-6-9-22-10-7-15)8-11-23(17)18(21(24)29-3)20(19)31(27,28)13-5-2/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyNKEAHESALVUHAE-UHFFFAOYSA-N
XLogP3.16
TPSA111.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate?
The IUPAC name of methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate (CID 1015638) is methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate.
What is the SMILES notation for methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate?
The canonical SMILES for methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate is CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)OC.
What is the InChIKey of methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate?
The InChIKey is NKEAHESALVUHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S2/c1-4-12-30(25,26)19-17-14-16(15-6-9-22-10-7-15)8-11-23(17)18(21(24)29-3)20(19)31(27,28)13-5-2/h6-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate?
methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizine-3-carboxylate is sourced from PubChem (CID 1015638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).