3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile

C15H16N2O — CID 84741263

IUPAC3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile
SMILESCc1cc(C)c2c(c1)c(C(=O)CC#N)c(C)n2C
InChIInChI=1S/C15H16N2O/c1-9-7-10(2)15-12(8-9)14(11(3)17(15)4)13(18)5-6-16/h7-8H,5H2,1-4H3
InChIKeyHDCFEWKPBWYTDD-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.20
Rot. Bonds2

About 3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile

3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile (PubChem CID 84741263) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile
PubChem CID84741263
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile
SMILESCc1cc(C)c2c(c1)c(C(=O)CC#N)c(C)n2C
InChIInChI=1S/C15H16N2O/c1-9-7-10(2)15-12(8-9)14(11(3)17(15)4)13(18)5-6-16/h7-8H,5H2,1-4H3
InChIKeyHDCFEWKPBWYTDD-UHFFFAOYSA-N
XLogP3.20
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methylfuran-3-yl)-3-oxopropanenitrile
CID 114820944
1-(2,4,6-trimethylphenyl)but-3-yn-1-one
CID 114962026
4-ethyl-1,6,8-trimethyl-2-oxoquinoline-3-carboxylic acid
CID 84637695
2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile
CID 84619631
3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile
CID 158232023
3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 82417604
3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 84743323
2-amino-1-(1,2,5-trimethylindol-3-yl)ethanone
CID 82661041
N-methyl-1-(1,3,5,7-tetramethylindol-2-yl)methanamine
CID 83859786
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
CID 171015290
2-[1,5,7-trimethyl-2-(trifluoromethyl)indol-3-yl]acetic acid
CID 84643491
3-methyl-2-(1,2,5,7-tetramethylindol-3-yl)butan-1-amine
CID 82500229

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile?
The IUPAC name of 3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile (CID 84741263) is 3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile.
What is the SMILES notation for 3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile?
The canonical SMILES for 3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile is Cc1cc(C)c2c(c1)c(C(=O)CC#N)c(C)n2C.
What is the InChIKey of 3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile?
The InChIKey is HDCFEWKPBWYTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-9-7-10(2)15-12(8-9)14(11(3)17(15)4)13(18)5-6-16/h7-8H,5H2,1-4H3.
What are the key properties of 3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile?
3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile has a molecular weight of 240.31 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile is sourced from PubChem (CID 84741263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).