methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate

C18H23NO7S2 — CID 1101216

IUPACmethyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(C)=O)cn2c1C(=O)OC
InChIInChI=1S/C18H23NO7S2/c1-5-9-27(22,23)16-14-8-7-13(12(3)20)11-19(14)15(18(21)26-4)17(16)28(24,25)10-6-2/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyGLQFKGIBFUOIJO-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.30
Rot. Bonds8

About methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate

methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate (PubChem CID 1101216) has the molecular formula C18H23NO7S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
PubChem CID1101216
Molecular FormulaC18H23NO7S2
Molecular Weight429.52 g/mol
Exact Mass429.09
IUPAC Namemethyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(C)=O)cn2c1C(=O)OC
InChIInChI=1S/C18H23NO7S2/c1-5-9-27(22,23)16-14-8-7-13(12(3)20)11-19(14)15(18(21)26-4)17(16)28(24,25)10-6-2/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyGLQFKGIBFUOIJO-UHFFFAOYSA-N
XLogP2.30
TPSA116.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The IUPAC name of methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate (CID 1101216) is methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate.
What is the SMILES notation for methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The canonical SMILES for methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate is CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(C)=O)cn2c1C(=O)OC.
What is the InChIKey of methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The InChIKey is GLQFKGIBFUOIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S2/c1-5-9-27(22,23)16-14-8-7-13(12(3)20)11-19(14)15(18(21)26-4)17(16)28(24,25)10-6-2/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate is sourced from PubChem (CID 1101216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).