4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile

C17H22N2O2S — CID 71864322

IUPAC4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCN2CCC3CCCCC32)cc1
InChIInChI=1S/C17H22N2O2S/c18-13-14-5-7-16(8-6-14)22(20,21)12-11-19-10-9-15-3-1-2-4-17(15)19/h5-8,15,17H,1-4,9-12H2
InChIKeyKBFJRHJROKBAMP-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.60
Rot. Bonds4

About 4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile

4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile (PubChem CID 71864322) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile
PubChem CID71864322
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCN2CCC3CCCCC32)cc1
InChIInChI=1S/C17H22N2O2S/c18-13-14-5-7-16(8-6-14)22(20,21)12-11-19-10-9-15-3-1-2-4-17(15)19/h5-8,15,17H,1-4,9-12H2
InChIKeyKBFJRHJROKBAMP-UHFFFAOYSA-N
XLogP2.60
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
CID 102780954
4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79507311
4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103722469
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile
CID 82755904
4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
CID 71980754
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270
4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201576
4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79593743
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 99697067
3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
CID 102780874

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile (CID 71864322) is 4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)CCN2CCC3CCCCC32)cc1.
What is the InChIKey of 4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile?
The InChIKey is KBFJRHJROKBAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c18-13-14-5-7-16(8-6-14)22(20,21)12-11-19-10-9-15-3-1-2-4-17(15)19/h5-8,15,17H,1-4,9-12H2.
What are the key properties of 4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile?
4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile has a molecular weight of 318.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 71864322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).