2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile

C23H18ClN3O3 — CID 15953020

IUPAC2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile
SMILESN#CCn1cc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c2ccc(Cl)cc21
InChIInChI=1S/C23H18ClN3O3/c24-15-5-6-16-18(14-27(12-9-25)20(16)13-15)21(28)26-10-7-23(8-11-26)19-4-2-1-3-17(19)22(29)30-23/h1-6,13-14H,7-8,10-12H2
InChIKeyMWCSUCPZPBPKTQ-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.12
Rot. Bonds2

About 2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile

2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile (PubChem CID 15953020) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile
PubChem CID15953020
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Name2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile
SMILESN#CCn1cc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c2ccc(Cl)cc21
InChIInChI=1S/C23H18ClN3O3/c24-15-5-6-16-18(14-27(12-9-25)20(16)13-15)21(28)26-10-7-23(8-11-26)19-4-2-1-3-17(19)22(29)30-23/h1-6,13-14H,7-8,10-12H2
InChIKeyMWCSUCPZPBPKTQ-UHFFFAOYSA-N
XLogP4.12
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile?
The IUPAC name of 2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile (CID 15953020) is 2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile?
The canonical SMILES for 2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile is N#CCn1cc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile?
The InChIKey is MWCSUCPZPBPKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c24-15-5-6-16-18(14-27(12-9-25)20(16)13-15)21(28)26-10-7-23(8-11-26)19-4-2-1-3-17(19)22(29)30-23/h1-6,13-14H,7-8,10-12H2.
What are the key properties of 2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile?
2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile has a molecular weight of 419.87 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile is sourced from PubChem (CID 15953020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).