2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile

C21H21N3O — CID 95711129

IUPAC2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile
SMILESCN1C(=O)[C@]2(CCCN(Cc3ccccc3C#N)C2)c2ccccc21
InChIInChI=1S/C21H21N3O/c1-23-19-10-5-4-9-18(19)21(20(23)25)11-6-12-24(15-21)14-17-8-3-2-7-16(17)13-22/h2-5,7-10H,6,11-12,14-15H2,1H3/t21-/m0/s1
InChIKeyMOWMCFZHWOOTAK-NRFANRHFSA-N
MW331.42 g/mol
LogP3.07
Rot. Bonds2

About 2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile

2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile (PubChem CID 95711129) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile
PubChem CID95711129
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile
SMILESCN1C(=O)[C@]2(CCCN(Cc3ccccc3C#N)C2)c2ccccc21
InChIInChI=1S/C21H21N3O/c1-23-19-10-5-4-9-18(19)21(20(23)25)11-6-12-24(15-21)14-17-8-3-2-7-16(17)13-22/h2-5,7-10H,6,11-12,14-15H2,1H3/t21-/m0/s1
InChIKeyMOWMCFZHWOOTAK-NRFANRHFSA-N
XLogP3.07
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1'-[[2-(2-hydroxyethoxy)phenyl]methyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
CID 95725294
2-[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]acetamide
CID 95709226
1'-(1H-imidazol-2-ylmethyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
CID 56884127
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
ethyl 5-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]furan-2-carboxylate
CID 95710662
1-methyl-1'-(2-methyl-2-morpholin-4-ylpropyl)spiro[indole-3,3'-piperidine]-2-one
CID 56895106
1-methyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[indole-3,3'-piperidine]-2-one
CID 56885365
1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
(3R)-1'-(benzenesulfonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
CID 95716062
N-[4-[(1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl)methyl]phenyl]acetamide
CID 134795564
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile
CID 71928181

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile (CID 95711129) is 2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile is CN1C(=O)[C@]2(CCCN(Cc3ccccc3C#N)C2)c2ccccc21.
What is the InChIKey of 2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile?
The InChIKey is MOWMCFZHWOOTAK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N3O/c1-23-19-10-5-4-9-18(19)21(20(23)25)11-6-12-24(15-21)14-17-8-3-2-7-16(17)13-22/h2-5,7-10H,6,11-12,14-15H2,1H3/t21-/m0/s1.
What are the key properties of 2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile?
2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 95711129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).