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

C14H20N2O — CID 58691715

IUPAC3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile
SMILESCC(C)C1=CCCC2C1CCN2C(=O)CC#N
InChIInChI=1S/C14H20N2O/c1-10(2)11-4-3-5-13-12(11)7-9-16(13)14(17)6-8-15/h4,10,12-13H,3,5-7,9H2,1-2H3
InChIKeyXJHWSJQUUBLGKF-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.49
Rot. Bonds2

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

3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile (PubChem CID 58691715) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile
PubChem CID58691715
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile
SMILESCC(C)C1=CCCC2C1CCN2C(=O)CC#N
InChIInChI=1S/C14H20N2O/c1-10(2)11-4-3-5-13-12(11)7-9-16(13)14(17)6-8-15/h4,10,12-13H,3,5-7,9H2,1-2H3
InChIKeyXJHWSJQUUBLGKF-UHFFFAOYSA-N
XLogP2.49
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile?
The IUPAC name of 3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile (CID 58691715) is 3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile.
What is the SMILES notation for 3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile?
The canonical SMILES for 3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile is CC(C)C1=CCCC2C1CCN2C(=O)CC#N.
What is the InChIKey of 3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile?
The InChIKey is XJHWSJQUUBLGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-10(2)11-4-3-5-13-12(11)7-9-16(13)14(17)6-8-15/h4,10,12-13H,3,5-7,9H2,1-2H3.
What are the key properties of 3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile?
3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile is sourced from PubChem (CID 58691715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).