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

C13H20N2O — CID 135042088

IUPAC3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile
SMILESCN1C(=O)C(C)(CCC#N)C2CCCCC21
InChIInChI=1S/C13H20N2O/c1-13(8-5-9-14)10-6-3-4-7-11(10)15(2)12(13)16/h10-11H,3-8H2,1-2H3
InChIKeyKSGDQYQMHLAHAH-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.33
Rot. Bonds2

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

3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile (PubChem CID 135042088) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile
PubChem CID135042088
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile
SMILESCN1C(=O)C(C)(CCC#N)C2CCCCC21
InChIInChI=1S/C13H20N2O/c1-13(8-5-9-14)10-6-3-4-7-11(10)15(2)12(13)16/h10-11H,3-8H2,1-2H3
InChIKeyKSGDQYQMHLAHAH-UHFFFAOYSA-N
XLogP2.33
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.33
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)propanenitrile?
The IUPAC name of 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile (CID 135042088) is 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile.
What is the SMILES notation for 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile?
The canonical SMILES for 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile is CN1C(=O)C(C)(CCC#N)C2CCCCC21.
What is the InChIKey of 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile?
The InChIKey is KSGDQYQMHLAHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-13(8-5-9-14)10-6-3-4-7-11(10)15(2)12(13)16/h10-11H,3-8H2,1-2H3.
What are the key properties of 3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile?
3-(1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydroindol-3-yl)propanenitrile has a molecular weight of 220.32 g/mol, XLogP of 2.33, 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)propanenitrile is sourced from PubChem (CID 135042088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).