3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile

C20H21N3 — CID 139999001

IUPAC3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile
SMILESCN1CCC2(CNc3ccccc32)CC1c1cccc(C#N)c1
InChIInChI=1S/C20H21N3/c1-23-10-9-20(14-22-18-8-3-2-7-17(18)20)12-19(23)16-6-4-5-15(11-16)13-21/h2-8,11,19,22H,9-10,12,14H2,1H3
InChIKeyOWWXDLMWSGUKST-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.69
Rot. Bonds1

About 3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile

3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile (PubChem CID 139999001) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile.

Molecular Properties

Compound Name3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile
PubChem CID139999001
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile
SMILESCN1CCC2(CNc3ccccc32)CC1c1cccc(C#N)c1
InChIInChI=1S/C20H21N3/c1-23-10-9-20(14-22-18-8-3-2-7-17(18)20)12-19(23)16-6-4-5-15(11-16)13-21/h2-8,11,19,22H,9-10,12,14H2,1H3
InChIKeyOWWXDLMWSGUKST-UHFFFAOYSA-N
XLogP3.69
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

spiro[1,2-dihydroindole-3,1'-cyclohexane]-5-carbonitrile
CID 141172300
ethane;spiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 123637985
spiro[1,2-dihydroindole-3,4'-oxane]-6-carbonitrile
CID 67286131
pyrrolidin-1-yl(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)methanone
CID 67667343
1'-(2-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];molecular hydrogen
CID 162196145
1'-tert-butylspiro[1,2-dihydroindene-3,4'-piperidine];1'-tert-butylspiro[1,2-dihydroindole-3,4'-piperidine]
CID 158110279
3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 56588076
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
N,N,3-trimethyl-1,2-dihydroindol-3-amine
CID 174390026
3-(6,6-dimethylmorpholin-2-yl)benzonitrile
CID 65102041
3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile
CID 66228886
ethane;4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-3,4-diol
CID 90727595

Frequently Asked Questions

What is the IUPAC name of 3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile?
The IUPAC name of 3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile (CID 139999001) is 3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile.
What is the SMILES notation for 3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile?
The canonical SMILES for 3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile is CN1CCC2(CNc3ccccc32)CC1c1cccc(C#N)c1.
What is the InChIKey of 3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile?
The InChIKey is OWWXDLMWSGUKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-23-10-9-20(14-22-18-8-3-2-7-17(18)20)12-19(23)16-6-4-5-15(11-16)13-21/h2-8,11,19,22H,9-10,12,14H2,1H3.
What are the key properties of 3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile?
3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile has a molecular weight of 303.41 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1'-methylspiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl)benzonitrile is sourced from PubChem (CID 139999001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).