5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]

C21H27FN2O — CID 57207933

IUPAC5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]
SMILESCCCCCN1CCCC2(C1)Oc1ccc(F)cc1C2n1cccc1
InChIInChI=1S/C21H27FN2O/c1-2-3-4-11-23-12-7-10-21(16-23)20(24-13-5-6-14-24)18-15-17(22)8-9-19(18)25-21/h5-6,8-9,13-15,20H,2-4,7,10-12,16H2,1H3
InChIKeyATQSIZCZZTVPPM-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.63
Rot. Bonds5

About 5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]

5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine] (PubChem CID 57207933) has the molecular formula C21H27FN2O and a molecular weight of 342.46 g/mol. Its IUPAC name is 5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine].

Molecular Properties

Compound Name5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]
PubChem CID57207933
Molecular FormulaC21H27FN2O
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Name5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]
SMILESCCCCCN1CCCC2(C1)Oc1ccc(F)cc1C2n1cccc1
InChIInChI=1S/C21H27FN2O/c1-2-3-4-11-23-12-7-10-21(16-23)20(24-13-5-6-14-24)18-15-17(22)8-9-19(18)25-21/h5-6,8-9,13-15,20H,2-4,7,10-12,16H2,1H3
InChIKeyATQSIZCZZTVPPM-UHFFFAOYSA-N
XLogP4.63
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.63
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'-methyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]
CID 56979619
1'-hexyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]
CID 57024880
5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile
CID 57284331
ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 15571631
1-[(3R)-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propan-1-one
CID 125483321
N-butyl-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 82462902
3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride
CID 90331301
(1R,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 24781895
(1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 44515736
4,4-dimethyl-1-pentylazepane
CID 18723213
(1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 68949329
10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 46853897

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]?
The IUPAC name of 5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine] (CID 57207933) is 5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine].
What is the SMILES notation for 5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]?
The canonical SMILES for 5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine] is CCCCCN1CCCC2(C1)Oc1ccc(F)cc1C2n1cccc1.
What is the InChIKey of 5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]?
The InChIKey is ATQSIZCZZTVPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O/c1-2-3-4-11-23-12-7-10-21(16-23)20(24-13-5-6-14-24)18-15-17(22)8-9-19(18)25-21/h5-6,8-9,13-15,20H,2-4,7,10-12,16H2,1H3.
What are the key properties of 5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]?
5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine] has a molecular weight of 342.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1'-pentyl-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine] is sourced from PubChem (CID 57207933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).