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

C15H17BrN2 — CID 82796884

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile
SMILESN#Cc1ccc(N2CCC3CCCCC32)c(Br)c1
InChIInChI=1S/C15H17BrN2/c16-13-9-11(10-17)5-6-15(13)18-8-7-12-3-1-2-4-14(12)18/h5-6,9,12,14H,1-4,7-8H2
InChIKeyQOUHTIUGJOJIHZ-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.09
Rot. Bonds1

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

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile (PubChem CID 82796884) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile
PubChem CID82796884
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile
SMILESN#Cc1ccc(N2CCC3CCCCC32)c(Br)c1
InChIInChI=1S/C15H17BrN2/c16-13-9-11(10-17)5-6-15(13)18-8-7-12-3-1-2-4-14(12)18/h5-6,9,12,14H,1-4,7-8H2
InChIKeyQOUHTIUGJOJIHZ-UHFFFAOYSA-N
XLogP4.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile (CID 82796884) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile is N#Cc1ccc(N2CCC3CCCCC32)c(Br)c1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile?
The InChIKey is QOUHTIUGJOJIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2/c16-13-9-11(10-17)5-6-15(13)18-8-7-12-3-1-2-4-14(12)18/h5-6,9,12,14H,1-4,7-8H2.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile has a molecular weight of 305.22 g/mol, XLogP of 4.09, 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)-3-bromobenzonitrile is sourced from PubChem (CID 82796884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).