methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate

C18H25NO6S2 — CID 3242646

IUPACmethyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)OC
InChIInChI=1S/C18H25NO6S2/c1-5-10-26(21,22)16-14-12-13(7-3)8-9-19(14)15(18(20)25-4)17(16)27(23,24)11-6-2/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyRPDSJPMMXLLMAO-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.66
Rot. Bonds8

About methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate

methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate (PubChem CID 3242646) has the molecular formula C18H25NO6S2 and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
PubChem CID3242646
Molecular FormulaC18H25NO6S2
Molecular Weight415.53 g/mol
Exact Mass415.11
IUPAC Namemethyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)OC
InChIInChI=1S/C18H25NO6S2/c1-5-10-26(21,22)16-14-12-13(7-3)8-9-19(14)15(18(20)25-4)17(16)27(23,24)11-6-2/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyRPDSJPMMXLLMAO-UHFFFAOYSA-N
XLogP2.66
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The IUPAC name of methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate (CID 3242646) is methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate.
What is the SMILES notation for methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The canonical SMILES for methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate is CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)OC.
What is the InChIKey of methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The InChIKey is RPDSJPMMXLLMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6S2/c1-5-10-26(21,22)16-14-12-13(7-3)8-9-19(14)15(18(20)25-4)17(16)27(23,24)11-6-2/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate is sourced from PubChem (CID 3242646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).