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

C15H17ClN2 — CID 79930031

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCC3CCCCC32)cc1Cl
InChIInChI=1S/C15H17ClN2/c16-14-9-13(6-5-12(14)10-17)18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8H2
InChIKeyKYJCXLOHXPNLND-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.98
Rot. Bonds1

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

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile (PubChem CID 79930031) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile
PubChem CID79930031
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCC3CCCCC32)cc1Cl
InChIInChI=1S/C15H17ClN2/c16-14-9-13(6-5-12(14)10-17)18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8H2
InChIKeyKYJCXLOHXPNLND-UHFFFAOYSA-N
XLogP3.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.98
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
4-(2-acetylpiperidin-1-yl)-2-chlorobenzonitrile
CID 55256246
4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile
CID 115313477
1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 114064368
4-(2-cyclopentylpyrrolidin-1-yl)benzonitrile
CID 61064051
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile
CID 114016920
4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile
CID 103442451
2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 90959288
2-chloro-4-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 89483294
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine
CID 102726748
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile (CID 79930031) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile is N#Cc1ccc(N2CCC3CCCCC32)cc1Cl.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile?
The InChIKey is KYJCXLOHXPNLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c16-14-9-13(6-5-12(14)10-17)18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8H2.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile has a molecular weight of 260.77 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile is sourced from PubChem (CID 79930031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).