3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile

C16H20N2O — CID 56985284

IUPAC3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile
SMILESCCCCCN1C(=O)C(CCC#N)c2ccccc21
InChIInChI=1S/C16H20N2O/c1-2-3-6-12-18-15-10-5-4-8-13(15)14(16(18)19)9-7-11-17/h4-5,8,10,14H,2-3,6-7,9,12H2,1H3
InChIKeySQEUMPPXEQQXMI-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.61
Rot. Bonds6

About 3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile

3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile (PubChem CID 56985284) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile
PubChem CID56985284
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile
SMILESCCCCCN1C(=O)C(CCC#N)c2ccccc21
InChIInChI=1S/C16H20N2O/c1-2-3-6-12-18-15-10-5-4-8-13(15)14(16(18)19)9-7-11-17/h4-5,8,10,14H,2-3,6-7,9,12H2,1H3
InChIKeySQEUMPPXEQQXMI-UHFFFAOYSA-N
XLogP3.61
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile?
The IUPAC name of 3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile (CID 56985284) is 3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile.
What is the SMILES notation for 3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile?
The canonical SMILES for 3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile is CCCCCN1C(=O)C(CCC#N)c2ccccc21.
What is the InChIKey of 3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile?
The InChIKey is SQEUMPPXEQQXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-3-6-12-18-15-10-5-4-8-13(15)14(16(18)19)9-7-11-17/h4-5,8,10,14H,2-3,6-7,9,12H2,1H3.
What are the key properties of 3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile?
3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile has a molecular weight of 256.35 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1-pentyl-3H-indol-3-yl)propanenitrile is sourced from PubChem (CID 56985284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).