5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol

C20H22IN3O — CID 59159157

IUPAC5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol
SMILESOc1cc(CN2CCCC(Cc3ccc4[nH]ncc4c3)C2)ccc1I
InChIInChI=1S/C20H22IN3O/c21-18-5-3-16(10-20(18)25)13-24-7-1-2-15(12-24)8-14-4-6-19-17(9-14)11-22-23-19/h3-6,9-11,15,25H,1-2,7-8,12-13H2,(H,22,23)
InChIKeyKQOZEFZRNJQPPK-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.33
Rot. Bonds4

About 5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol

5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol (PubChem CID 59159157) has the molecular formula C20H22IN3O and a molecular weight of 447.32 g/mol. Its IUPAC name is 5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol.

Molecular Properties

Compound Name5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol
PubChem CID59159157
Molecular FormulaC20H22IN3O
Molecular Weight447.32 g/mol
Exact Mass447.08
IUPAC Name5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol
SMILESOc1cc(CN2CCCC(Cc3ccc4[nH]ncc4c3)C2)ccc1I
InChIInChI=1S/C20H22IN3O/c21-18-5-3-16(10-20(18)25)13-24-7-1-2-15(12-24)8-14-4-6-19-17(9-14)11-22-23-19/h3-6,9-11,15,25H,1-2,7-8,12-13H2,(H,22,23)
InChIKeyKQOZEFZRNJQPPK-UHFFFAOYSA-N
XLogP4.33
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol?
The IUPAC name of 5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol (CID 59159157) is 5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol.
What is the SMILES notation for 5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol?
The canonical SMILES for 5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol is Oc1cc(CN2CCCC(Cc3ccc4[nH]ncc4c3)C2)ccc1I.
What is the InChIKey of 5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol?
The InChIKey is KQOZEFZRNJQPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O/c21-18-5-3-16(10-20(18)25)13-24-7-1-2-15(12-24)8-14-4-6-19-17(9-14)11-22-23-19/h3-6,9-11,15,25H,1-2,7-8,12-13H2,(H,22,23).
What are the key properties of 5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol?
5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol has a molecular weight of 447.32 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-iodophenol is sourced from PubChem (CID 59159157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).