1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C25H29NO — CID 22012199

IUPAC1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESC(=C/C1CCc2ccccc21)\CCN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H29NO/c1-3-10-23-20(7-1)12-13-21(23)8-5-6-16-26-17-14-25(15-18-26)24-11-4-2-9-22(24)19-27-25/h1-5,7-11,21H,6,12-19H2/b8-5+
InChIKeyXQWOTNNRZUOVOM-VMPITWQZSA-N
MW359.51 g/mol
LogP5.18
Rot. Bonds4

About 1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 22012199) has the molecular formula C25H29NO and a molecular weight of 359.51 g/mol. Its IUPAC name is 1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID22012199
Molecular FormulaC25H29NO
Molecular Weight359.51 g/mol
Exact Mass359.22
IUPAC Name1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESC(=C/C1CCc2ccccc21)\CCN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H29NO/c1-3-10-23-20(7-1)12-13-21(23)8-5-6-16-26-17-14-25(15-18-26)24-11-4-2-9-22(24)19-27-25/h1-5,7-11,21H,6,12-19H2/b8-5+
InChIKeyXQWOTNNRZUOVOM-VMPITWQZSA-N
XLogP5.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diphenylpyraline
CID 3103
Blarcamesine
CID 9882189
Blarcamesine Hydrochloride
CID 46932299
Hepzidine
CID 70593
3H-spiro[2-benzofuran-1,4'-piperidine]
CID 10442498
1''-benzyl-3-(3-fluoropropyl)-3H-spiro[[2]benzofuran-1,4''-piperidine]
CID 44474938
1'-Benzyl-3-(2-fluoroethyl)-3h-spiro[isobenzofurane-1,4'-piperidine]
CID 50994498
1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 57402462
1''-(3-cyclohexyloxypropyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10019485
1''-(2-phenylbutyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10041768
1''-(cyclohexylbutyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10245905
1''-(3-(cyclohexylthio)propyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10246993

Frequently Asked Questions

What is the IUPAC name of 1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 22012199) is 1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine] is C(=C/C1CCc2ccccc21)\CCN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is XQWOTNNRZUOVOM-VMPITWQZSA-N. The full InChI is InChI=1S/C25H29NO/c1-3-10-23-20(7-1)12-13-21(23)8-5-6-16-26-17-14-25(15-18-26)24-11-4-2-9-22(24)19-27-25/h1-5,7-11,21H,6,12-19H2/b8-5+.
What are the key properties of 1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 359.51 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(E)-4-(2,3-dihydro-1H-inden-1-yl)but-3-enyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 22012199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).