3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile

C25H19Cl2N3O — CID 24875426

IUPAC3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C25H19Cl2N3O/c26-18-6-2-4-16(12-18)20-9-10-29-23(17-5-1-3-15(11-17)14-28)25(20)21-8-7-19(27)13-22(21)30-24(25)31/h1-8,11-13,20,23,29H,9-10H2,(H,30,31)/t20-,23+,25+/m0/s1
InChIKeyBDXBRHSIZSDGFX-QUURXOELSA-N
MW448.35 g/mol
LogP5.57
Rot. Bonds2

About 3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile

3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile (PubChem CID 24875426) has the molecular formula C25H19Cl2N3O and a molecular weight of 448.35 g/mol. Its IUPAC name is 3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile
PubChem CID24875426
Molecular FormulaC25H19Cl2N3O
Molecular Weight448.35 g/mol
Exact Mass447.09
IUPAC Name3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C25H19Cl2N3O/c26-18-6-2-4-16(12-18)20-9-10-29-23(17-5-1-3-15(11-17)14-28)25(20)21-8-7-19(27)13-22(21)30-24(25)31/h1-8,11-13,20,23,29H,9-10H2,(H,30,31)/t20-,23+,25+/m0/s1
InChIKeyBDXBRHSIZSDGFX-QUURXOELSA-N
XLogP5.57
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(2,6-dimethylphenyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 24875700
6-chloro-4'-(3-chlorophenyl)-2'-(2,5-dimethylphenyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 72558263
6-chloro-2'-(3-chlorophenyl)-4'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 72558251
(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-pentan-3-ylspiro[1H-indole-3,3'-piperidine]-2-one
CID 24875699
6-chloro-6'-(3-chlorophenyl)-4'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 131727313
(3S,4'R,6'S)-6-chloro-6'-(2-chlorophenyl)-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958160
(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(2,4-difluorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68961944
(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-ethylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958392
(3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 70999482
(3'S,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(3-fluorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212969
6-chloro-4'-(3-chlorophenyl)-6'-phenylspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91616341
6-chloro-4'-(3-chlorophenyl)-6'-[2-hydroxy-5-(2-trimethylsilylethynyl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 76568074

Frequently Asked Questions

What is the IUPAC name of 3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile?
The IUPAC name of 3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile (CID 24875426) is 3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile.
What is the SMILES notation for 3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile?
The canonical SMILES for 3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile is N#Cc1cccc([C@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of 3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile?
The InChIKey is BDXBRHSIZSDGFX-QUURXOELSA-N. The full InChI is InChI=1S/C25H19Cl2N3O/c26-18-6-2-4-16(12-18)20-9-10-29-23(17-5-1-3-15(11-17)14-28)25(20)21-8-7-19(27)13-22(21)30-24(25)31/h1-8,11-13,20,23,29H,9-10H2,(H,30,31)/t20-,23+,25+/m0/s1.
What are the key properties of 3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile?
3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile has a molecular weight of 448.35 g/mol, XLogP of 5.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile is sourced from PubChem (CID 24875426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).