5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile

C17H16ClN3O — CID 57284331

IUPAC5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile
SMILESN#CN1CCCC2(C1)Oc1ccc(Cl)cc1C2n1cccc1
InChIInChI=1S/C17H16ClN3O/c18-13-4-5-15-14(10-13)16(21-8-1-2-9-21)17(22-15)6-3-7-20(11-17)12-19/h1-2,4-5,8-10,16H,3,6-7,11H2
InChIKeyRUYUFDAEDKSTDV-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.44
Rot. Bonds1

About 5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile

5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile (PubChem CID 57284331) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile
PubChem CID57284331
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile
SMILESN#CN1CCCC2(C1)Oc1ccc(Cl)cc1C2n1cccc1
InChIInChI=1S/C17H16ClN3O/c18-13-4-5-15-14(10-13)16(21-8-1-2-9-21)17(22-15)6-3-7-20(11-17)12-19/h1-2,4-5,8-10,16H,3,6-7,11H2
InChIKeyRUYUFDAEDKSTDV-UHFFFAOYSA-N
XLogP3.44
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile?
The IUPAC name of 5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile (CID 57284331) is 5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile.
What is the SMILES notation for 5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile?
The canonical SMILES for 5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile is N#CN1CCCC2(C1)Oc1ccc(Cl)cc1C2n1cccc1.
What is the InChIKey of 5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile?
The InChIKey is RUYUFDAEDKSTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c18-13-4-5-15-14(10-13)16(21-8-1-2-9-21)17(22-15)6-3-7-20(11-17)12-19/h1-2,4-5,8-10,16H,3,6-7,11H2.
What are the key properties of 5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile?
5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile has a molecular weight of 313.79 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-pyrrol-1-ylspiro[3H-1-benzofuran-2,3'-piperidine]-1'-carbonitrile is sourced from PubChem (CID 57284331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).