3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile

C14H14N2O — CID 107918562

IUPAC3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
SMILESCC(C)(C)C(=O)c1c[nH]c2cccc(C#N)c12
InChIInChI=1S/C14H14N2O/c1-14(2,3)13(17)10-8-16-11-6-4-5-9(7-15)12(10)11/h4-6,8,16H,1-3H3
InChIKeyOUYBGYDDDUWKQC-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.27
Rot. Bonds1

About 3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile

3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile (PubChem CID 107918562) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
PubChem CID107918562
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
SMILESCC(C)(C)C(=O)c1c[nH]c2cccc(C#N)c12
InChIInChI=1S/C14H14N2O/c1-14(2,3)13(17)10-8-16-11-6-4-5-9(7-15)12(10)11/h4-6,8,16H,1-3H3
InChIKeyOUYBGYDDDUWKQC-UHFFFAOYSA-N
XLogP3.27
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107918746
2,2-dimethyl-1-(4-methyl-1H-indol-3-yl)propan-1-one
CID 43163357
1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 115351529
3-(2-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107918715
3-(1-methylcyclopentanecarbonyl)-1H-indole-4-carbonitrile
CID 107918637
3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile
CID 107918683
3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919633
3-(3-cyclopentylpropanoyl)-1H-indole-4-carbonitrile
CID 107918690
3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919650
2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid
CID 107918751
3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile
CID 107918738
3-(3-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918692

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile (CID 107918562) is 3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile is CC(C)(C)C(=O)c1c[nH]c2cccc(C#N)c12.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile?
The InChIKey is OUYBGYDDDUWKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-14(2,3)13(17)10-8-16-11-6-4-5-9(7-15)12(10)11/h4-6,8,16H,1-3H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile?
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile is sourced from PubChem (CID 107918562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).