3-(2-methylpropanoyl)-1H-indole-7-carbonitrile

C13H12N2O — CID 83885759

IUPAC3-(2-methylpropanoyl)-1H-indole-7-carbonitrile
SMILESCC(C)C(=O)c1c[nH]c2c(C#N)cccc12
InChIInChI=1S/C13H12N2O/c1-8(2)13(16)11-7-15-12-9(6-14)4-3-5-10(11)12/h3-5,7-8,15H,1-2H3
InChIKeyYJGDEMFFEXRWJB-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.88
Rot. Bonds2

About 3-(2-methylpropanoyl)-1H-indole-7-carbonitrile

3-(2-methylpropanoyl)-1H-indole-7-carbonitrile (PubChem CID 83885759) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(2-methylpropanoyl)-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name3-(2-methylpropanoyl)-1H-indole-7-carbonitrile
PubChem CID83885759
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name3-(2-methylpropanoyl)-1H-indole-7-carbonitrile
SMILESCC(C)C(=O)c1c[nH]c2c(C#N)cccc12
InChIInChI=1S/C13H12N2O/c1-8(2)13(16)11-7-15-12-9(6-14)4-3-5-10(11)12/h3-5,7-8,15H,1-2H3
InChIKeyYJGDEMFFEXRWJB-UHFFFAOYSA-N
XLogP2.88
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile
CID 164662856
8-cyano-4-oxo-1H-quinoline-3-carbohydrazide
CID 53264499
methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 147153796
2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid
CID 103500138
2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile
CID 138111186
2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one
CID 114935578
3-(1-ethyl-6-oxopyridazin-3-yl)-1H-indole-7-carbonitrile
CID 165172486
7-methyl-1H-indole-3-carbonitrile
CID 34177049
6-(7-chloro-1H-indole-3-carbonyl)pyridine-2-carbonitrile
CID 178155299
3-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carbonitrile
CID 176569727
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103474400

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoyl)-1H-indole-7-carbonitrile?
The IUPAC name of 3-(2-methylpropanoyl)-1H-indole-7-carbonitrile (CID 83885759) is 3-(2-methylpropanoyl)-1H-indole-7-carbonitrile.
What is the SMILES notation for 3-(2-methylpropanoyl)-1H-indole-7-carbonitrile?
The canonical SMILES for 3-(2-methylpropanoyl)-1H-indole-7-carbonitrile is CC(C)C(=O)c1c[nH]c2c(C#N)cccc12.
What is the InChIKey of 3-(2-methylpropanoyl)-1H-indole-7-carbonitrile?
The InChIKey is YJGDEMFFEXRWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-8(2)13(16)11-7-15-12-9(6-14)4-3-5-10(11)12/h3-5,7-8,15H,1-2H3.
What are the key properties of 3-(2-methylpropanoyl)-1H-indole-7-carbonitrile?
3-(2-methylpropanoyl)-1H-indole-7-carbonitrile has a molecular weight of 212.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoyl)-1H-indole-7-carbonitrile is sourced from PubChem (CID 83885759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).