2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile

C24H22ClN3O2 — CID 15952033

IUPAC2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile
SMILESCC(C#N)n1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21
InChIInChI=1S/C24H22ClN3O2/c1-16(13-26)28-14-20(19-7-6-18(25)12-22(19)28)23(29)27-10-8-24(9-11-27)21-5-3-2-4-17(21)15-30-24/h2-7,12,14,16H,8-11,15H2,1H3
InChIKeyDEKXIGUMYPXTLK-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.04
Rot. Bonds2

About 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile

2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile (PubChem CID 15952033) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile
PubChem CID15952033
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile
SMILESCC(C#N)n1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21
InChIInChI=1S/C24H22ClN3O2/c1-16(13-26)28-14-20(19-7-6-18(25)12-22(19)28)23(29)27-10-8-24(9-11-27)21-5-3-2-4-17(21)15-30-24/h2-7,12,14,16H,8-11,15H2,1H3
InChIKeyDEKXIGUMYPXTLK-UHFFFAOYSA-N
XLogP5.04
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile?
The IUPAC name of 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile (CID 15952033) is 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile.
What is the SMILES notation for 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile?
The canonical SMILES for 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile is CC(C#N)n1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile?
The InChIKey is DEKXIGUMYPXTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-16(13-26)28-14-20(19-7-6-18(25)12-22(19)28)23(29)27-10-8-24(9-11-27)21-5-3-2-4-17(21)15-30-24/h2-7,12,14,16H,8-11,15H2,1H3.
What are the key properties of 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile?
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile has a molecular weight of 419.91 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile is sourced from PubChem (CID 15952033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).