2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile

C20H24N3+ — CID 150787859

IUPAC2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile
SMILESCCC1(C(C)C#N)CCC[NH+]2CCC3=c4ccccc4=NC3=C21
InChIInChI=1S/C20H23N3/c1-3-20(14(2)13-21)10-6-11-23-12-9-16-15-7-4-5-8-17(15)22-18(16)19(20)23/h4-5,7-8,14H,3,6,9-12H2,1-2H3/p+1
InChIKeyKDFPBDJOFBAOLP-UHFFFAOYSA-O
MW306.43 g/mol
LogP1.32
Rot. Bonds2

About 2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile

2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile (PubChem CID 150787859) has the molecular formula C20H24N3+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile
PubChem CID150787859
Molecular FormulaC20H24N3+
Molecular Weight306.43 g/mol
Exact Mass306.20
IUPAC Name2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile
SMILESCCC1(C(C)C#N)CCC[NH+]2CCC3=c4ccccc4=NC3=C21
InChIInChI=1S/C20H23N3/c1-3-20(14(2)13-21)10-6-11-23-12-9-16-15-7-4-5-8-17(15)22-18(16)19(20)23/h4-5,7-8,14H,3,6,9-12H2,1-2H3/p+1
InChIKeyKDFPBDJOFBAOLP-UHFFFAOYSA-O
XLogP1.32
TPSA40.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile?
The IUPAC name of 2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile (CID 150787859) is 2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile.
What is the SMILES notation for 2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile?
The canonical SMILES for 2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile is CCC1(C(C)C#N)CCC[NH+]2CCC3=c4ccccc4=NC3=C21.
What is the InChIKey of 2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile?
The InChIKey is KDFPBDJOFBAOLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3/c1-3-20(14(2)13-21)10-6-11-23-12-9-16-15-7-4-5-8-17(15)22-18(16)19(20)23/h4-5,7-8,14H,3,6,9-12H2,1-2H3/p+1.
What are the key properties of 2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile?
2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile has a molecular weight of 306.43 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl)propanenitrile is sourced from PubChem (CID 150787859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).