[5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate

C20H24N2O3S — CID 141296715

IUPAC[5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(CN2CCC3(C=Cc4ccccc43)CC2)[nH]1
InChIInChI=1S/C20H24N2O3S/c1-26(23,24)25-15-18-7-6-17(21-18)14-22-12-10-20(11-13-22)9-8-16-4-2-3-5-19(16)20/h2-9,21H,10-15H2,1H3
InChIKeyNHBJYRYDEKJRHL-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.05
Rot. Bonds5

About [5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate

[5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate (PubChem CID 141296715) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate
PubChem CID141296715
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(CN2CCC3(C=Cc4ccccc43)CC2)[nH]1
InChIInChI=1S/C20H24N2O3S/c1-26(23,24)25-15-18-7-6-17(21-18)14-22-12-10-20(11-13-22)9-8-16-4-2-3-5-19(16)20/h2-9,21H,10-15H2,1H3
InChIKeyNHBJYRYDEKJRHL-UHFFFAOYSA-N
XLogP3.05
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate?
The IUPAC name of [5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate (CID 141296715) is [5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate.
What is the SMILES notation for [5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate?
The canonical SMILES for [5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(CN2CCC3(C=Cc4ccccc43)CC2)[nH]1.
What is the InChIKey of [5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate?
The InChIKey is NHBJYRYDEKJRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-26(23,24)25-15-18-7-6-17(21-18)14-22-12-10-20(11-13-22)9-8-16-4-2-3-5-19(16)20/h2-9,21H,10-15H2,1H3.
What are the key properties of [5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate?
[5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate has a molecular weight of 372.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1H-pyrrol-2-yl]methyl methanesulfonate is sourced from PubChem (CID 141296715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).