7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile

C18H21N3 — CID 70531608

IUPAC7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile
SMILESCCC1CN2CCCC(C#N)C2c2[nH]c3ccccc3c21
InChIInChI=1S/C18H21N3/c1-2-12-11-21-9-5-6-13(10-19)18(21)17-16(12)14-7-3-4-8-15(14)20-17/h3-4,7-8,12-13,18,20H,2,5-6,9,11H2,1H3
InChIKeyWSRPWZGCDUZMFY-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.95
Rot. Bonds1

About 7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile

7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile (PubChem CID 70531608) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile.

Molecular Properties

Compound Name7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile
PubChem CID70531608
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile
SMILESCCC1CN2CCCC(C#N)C2c2[nH]c3ccccc3c21
InChIInChI=1S/C18H21N3/c1-2-12-11-21-9-5-6-13(10-19)18(21)17-16(12)14-7-3-4-8-15(14)20-17/h3-4,7-8,12-13,18,20H,2,5-6,9,11H2,1H3
InChIKeyWSRPWZGCDUZMFY-UHFFFAOYSA-N
XLogP3.95
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile?
The IUPAC name of 7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile (CID 70531608) is 7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile.
What is the SMILES notation for 7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile?
The canonical SMILES for 7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile is CCC1CN2CCCC(C#N)C2c2[nH]c3ccccc3c21.
What is the InChIKey of 7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile?
The InChIKey is WSRPWZGCDUZMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-12-11-21-9-5-6-13(10-19)18(21)17-16(12)14-7-3-4-8-15(14)20-17/h3-4,7-8,12-13,18,20H,2,5-6,9,11H2,1H3.
What are the key properties of 7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile?
7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile is sourced from PubChem (CID 70531608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).