3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile

C13H14N2O2 — CID 102289304

IUPAC3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile
SMILESCOc1ccc2c(c1)C(CCC#N)C(=O)N2C
InChIInChI=1S/C13H14N2O2/c1-15-12-6-5-9(17-2)8-11(12)10(13(15)16)4-3-7-14/h5-6,8,10H,3-4H2,1-2H3
InChIKeyPSLVECGEEAFGLM-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.06
Rot. Bonds3

About 3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile

3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile (PubChem CID 102289304) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile
PubChem CID102289304
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile
SMILESCOc1ccc2c(c1)C(CCC#N)C(=O)N2C
InChIInChI=1S/C13H14N2O2/c1-15-12-6-5-9(17-2)8-11(12)10(13(15)16)4-3-7-14/h5-6,8,10H,3-4H2,1-2H3
InChIKeyPSLVECGEEAFGLM-UHFFFAOYSA-N
XLogP2.06
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile?
The IUPAC name of 3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile (CID 102289304) is 3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile.
What is the SMILES notation for 3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile?
The canonical SMILES for 3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile is COc1ccc2c(c1)C(CCC#N)C(=O)N2C.
What is the InChIKey of 3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile?
The InChIKey is PSLVECGEEAFGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15-12-6-5-9(17-2)8-11(12)10(13(15)16)4-3-7-14/h5-6,8,10H,3-4H2,1-2H3.
What are the key properties of 3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile?
3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile has a molecular weight of 230.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile is sourced from PubChem (CID 102289304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).