3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

C23H24ClNO3 — CID 66655998

IUPAC3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3)ccc12
InChIInChI=1S/C23H23NO3.ClH/c25-22(26)10-13-24-14-11-23(12-15-24)17-27-21-16-19(8-9-20(21)23)7-6-18-4-2-1-3-5-18;/h1-5,8-9,16H,10-15,17H2,(H,25,26);1H
InChIKeyUMTGGSUJFBSXQA-UHFFFAOYSA-N
MW397.90 g/mol
LogP3.71
Rot. Bonds3

About 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655998) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66655998
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3)ccc12
InChIInChI=1S/C23H23NO3.ClH/c25-22(26)10-13-24-14-11-23(12-15-24)17-27-21-16-19(8-9-20(21)23)7-6-18-4-2-1-3-5-18;/h1-5,8-9,16H,10-15,17H2,(H,25,26);1H
InChIKeyUMTGGSUJFBSXQA-UHFFFAOYSA-N
XLogP3.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655998) is 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3)ccc12.
What is the InChIKey of 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is UMTGGSUJFBSXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3.ClH/c25-22(26)10-13-24-14-11-23(12-15-24)17-27-21-16-19(8-9-20(21)23)7-6-18-4-2-1-3-5-18;/h1-5,8-9,16H,10-15,17H2,(H,25,26);1H.
What are the key properties of 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 397.90 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66655998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).