3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile

C15H24N2O — CID 135042787

IUPAC3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile
SMILESCN1C(=O)C(C)(CC(C)(C)C#N)C2CCCCC21
InChIInChI=1S/C15H24N2O/c1-14(2,10-16)9-15(3)11-7-5-6-8-12(11)17(4)13(15)18/h11-12H,5-9H2,1-4H3
InChIKeyFRDCERGOIRNBST-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.96
Rot. Bonds2

About 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile

3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile (PubChem CID 135042787) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile
PubChem CID135042787
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile
SMILESCN1C(=O)C(C)(CC(C)(C)C#N)C2CCCCC21
InChIInChI=1S/C15H24N2O/c1-14(2,10-16)9-15(3)11-7-5-6-8-12(11)17(4)13(15)18/h11-12H,5-9H2,1-4H3
InChIKeyFRDCERGOIRNBST-UHFFFAOYSA-N
XLogP2.96
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile (CID 135042787) is 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile is CN1C(=O)C(C)(CC(C)(C)C#N)C2CCCCC21.
What is the InChIKey of 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile?
The InChIKey is FRDCERGOIRNBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-14(2,10-16)9-15(3)11-7-5-6-8-12(11)17(4)13(15)18/h11-12H,5-9H2,1-4H3.
What are the key properties of 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile?
3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile has a molecular weight of 248.37 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 135042787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).