2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile

C16H20N2 — CID 114016920

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCC3CCCCC32)c(C#N)c1
InChIInChI=1S/C16H20N2/c1-12-6-7-16(14(10-12)11-17)18-9-8-13-4-2-3-5-15(13)18/h6-7,10,13,15H,2-5,8-9H2,1H3
InChIKeyFJEHZSHMZWMVGK-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.64
Rot. Bonds1

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile (PubChem CID 114016920) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile
PubChem CID114016920
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCC3CCCCC32)c(C#N)c1
InChIInChI=1S/C16H20N2/c1-12-6-7-16(14(10-12)11-17)18-9-8-13-4-2-3-5-15(13)18/h6-7,10,13,15H,2-5,8-9H2,1H3
InChIKeyFJEHZSHMZWMVGK-UHFFFAOYSA-N
XLogP3.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile
CID 82746847
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline
CID 82747611
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929996
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927925
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile
CID 82796884
1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 107926579
methyl 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylate
CID 107927702
2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile
CID 114016891
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid
CID 102726702
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile
CID 79930031
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile
CID 107927637

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile (CID 114016920) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile is Cc1ccc(N2CCC3CCCCC32)c(C#N)c1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile?
The InChIKey is FJEHZSHMZWMVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-12-6-7-16(14(10-12)11-17)18-9-8-13-4-2-3-5-15(13)18/h6-7,10,13,15H,2-5,8-9H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile has a molecular weight of 240.35 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile is sourced from PubChem (CID 114016920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).