methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate

C23H23N3O4S — CID 45489228

IUPACmethyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)cc1
InChIInChI=1S/C23H23N3O4S/c1-30-22(27)17-8-10-18(11-9-17)31(28,29)25-15-12-23(13-16-25)21-7-4-14-26(21)20-6-3-2-5-19(20)24-23/h2-11,14,24H,12-13,15-16H2,1H3
InChIKeyCONLISTUDAUAKK-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.37
Rot. Bonds3

About methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate

methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate (PubChem CID 45489228) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate
PubChem CID45489228
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Namemethyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)cc1
InChIInChI=1S/C23H23N3O4S/c1-30-22(27)17-8-10-18(11-9-17)31(28,29)25-15-12-23(13-16-25)21-7-4-14-26(21)20-6-3-2-5-19(20)24-23/h2-11,14,24H,12-13,15-16H2,1H3
InChIKeyCONLISTUDAUAKK-UHFFFAOYSA-N
XLogP3.37
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate?
The IUPAC name of methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate (CID 45489228) is methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate.
What is the SMILES notation for methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate?
The canonical SMILES for methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)cc1.
What is the InChIKey of methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate?
The InChIKey is CONLISTUDAUAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-30-22(27)17-8-10-18(11-9-17)31(28,29)25-15-12-23(13-16-25)21-7-4-14-26(21)20-6-3-2-5-19(20)24-23/h2-11,14,24H,12-13,15-16H2,1H3.
What are the key properties of methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate?
methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate has a molecular weight of 437.52 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonylbenzoate is sourced from PubChem (CID 45489228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).