3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C24H27NO4 — CID 77403981

IUPAC3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(OC3CCc4ccccc43)ccc12
InChIInChI=1S/C24H27NO4/c26-23(27)9-12-25-13-10-24(11-14-25)16-28-22-15-18(6-7-20(22)24)29-21-8-5-17-3-1-2-4-19(17)21/h1-4,6-7,15,21H,5,8-14,16H2,(H,26,27)
InChIKeyPLURNZAGBXWLAT-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.95
Rot. Bonds5

About 3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 77403981) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID77403981
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(OC3CCc4ccccc43)ccc12
InChIInChI=1S/C24H27NO4/c26-23(27)9-12-25-13-10-24(11-14-25)16-28-22-15-18(6-7-20(22)24)29-21-8-5-17-3-1-2-4-19(17)21/h1-4,6-7,15,21H,5,8-14,16H2,(H,26,27)
InChIKeyPLURNZAGBXWLAT-UHFFFAOYSA-N
XLogP3.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 77403981) is 3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(OC3CCc4ccccc43)ccc12.
What is the InChIKey of 3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is PLURNZAGBXWLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c26-23(27)9-12-25-13-10-24(11-14-25)16-28-22-15-18(6-7-20(22)24)29-21-8-5-17-3-1-2-4-19(17)21/h1-4,6-7,15,21H,5,8-14,16H2,(H,26,27).
What are the key properties of 3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 393.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 77403981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).