1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]

C21H28N2O — CID 57024880

IUPAC1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]
SMILESCCCCCCN1CCC2(C1)Oc1ccccc1C2n1cccc1
InChIInChI=1S/C21H28N2O/c1-2-3-4-7-13-22-16-12-21(17-22)20(23-14-8-9-15-23)18-10-5-6-11-19(18)24-21/h5-6,8-11,14-15,20H,2-4,7,12-13,16-17H2,1H3
InChIKeyCGADIWFQMQRLCQ-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.49
Rot. Bonds6

About 1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]

1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine] (PubChem CID 57024880) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine].

Molecular Properties

Compound Name1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]
PubChem CID57024880
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]
SMILESCCCCCCN1CCC2(C1)Oc1ccccc1C2n1cccc1
InChIInChI=1S/C21H28N2O/c1-2-3-4-7-13-22-16-12-21(17-22)20(23-14-8-9-15-23)18-10-5-6-11-19(18)24-21/h5-6,8-11,14-15,20H,2-4,7,12-13,16-17H2,1H3
InChIKeyCGADIWFQMQRLCQ-UHFFFAOYSA-N
XLogP4.49
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]
CID 57207933
1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one
CID 125483321
ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 15571631
3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 15571630
5-fluoro-1'-methyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]
CID 56979619
(1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 90870781
N-methyl-1'-propylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 114711983
1-heptyl-3-methyl-3-phenylpiperazine
CID 64831697
1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114338347
3,3-difluoro-1-heptylpyrrolidine
CID 174988522
1-hexyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride
CID 67764311
1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride
CID 12706469

Frequently Asked Questions

What is the IUPAC name of 1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]?
The IUPAC name of 1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine] (CID 57024880) is 1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine].
What is the SMILES notation for 1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]?
The canonical SMILES for 1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine] is CCCCCCN1CCC2(C1)Oc1ccccc1C2n1cccc1.
What is the InChIKey of 1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]?
The InChIKey is CGADIWFQMQRLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-2-3-4-7-13-22-16-12-21(17-22)20(23-14-8-9-15-23)18-10-5-6-11-19(18)24-21/h5-6,8-11,14-15,20H,2-4,7,12-13,16-17H2,1H3.
What are the key properties of 1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]?
1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine] has a molecular weight of 324.47 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine] is sourced from PubChem (CID 57024880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).