[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate

C14H19N3O3S — CID 11809037

IUPAC[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate
SMILESCN1CCC(c2c[nH]c3ccc(OS(C)(=O)=O)nc23)CC1
InChIInChI=1S/C14H19N3O3S/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(16-14(11)12)20-21(2,18)19/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyXCVHMFKWHHDTMW-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.71
Rot. Bonds3

About [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate

[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate (PubChem CID 11809037) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate
PubChem CID11809037
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate
SMILESCN1CCC(c2c[nH]c3ccc(OS(C)(=O)=O)nc23)CC1
InChIInChI=1S/C14H19N3O3S/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(16-14(11)12)20-21(2,18)19/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyXCVHMFKWHHDTMW-UHFFFAOYSA-N
XLogP1.71
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate?
The IUPAC name of [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate (CID 11809037) is [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate.
What is the SMILES notation for [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate?
The canonical SMILES for [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate is CN1CCC(c2c[nH]c3ccc(OS(C)(=O)=O)nc23)CC1.
What is the InChIKey of [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate?
The InChIKey is XCVHMFKWHHDTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(16-14(11)12)20-21(2,18)19/h3-4,9-10,15H,5-8H2,1-2H3.
What are the key properties of [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate?
[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate has a molecular weight of 309.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate is sourced from PubChem (CID 11809037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).